UCSF

ZINC15449300

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 25th, 2008 39 No

Popular Name: DOXORUBICIN DOXORUBICIN

Find On: PubMed — Wikipedia — Google

CAS Number: 23214-92-8

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.57 -0.9 -63.19 8 12 1 208 544.533 5 ↓

Vendor Notes

Note Type Comments Provided By
therap antineoplastic MicroSource Spectrum

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
AURKA-1-E Serine/threonine-protein Kinase Aurora-A (cluster #1 Of 3), Eukaryotic Eukaryotes 40 0.27 Binding ≤ 10μM
MMP2-2-E 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic Eukaryotes 1100 0.21 Binding ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 1000 0.22 Binding ≤ 10μM
TOP1-1-E DNA Topoisomerase I (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2A-1-E DNA Topoisomerase II Alpha (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
TOP2B-1-E DNA Topoisomerase II Beta (cluster #1 Of 1), Eukaryotic Eukaryotes 22 0.27 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 2), Other Other 2600 0.20 Binding ≤ 10μM
Z103203-1-O A375 (cluster #1 Of 3), Other Other 130 0.25 Functional ≤ 10μM
Z103205-1-O A431 (cluster #1 Of 4), Other Other 370 0.23 Functional ≤ 10μM
Z103219-1-O Ca9-22 (cluster #1 Of 1), Other Other 1300 0.21 Functional ≤ 10μM
Z50347-3-O Saccharomyces Cerevisiae (cluster #3 Of 3), Other Other 10000 0.18 Functional ≤ 10μM
Z50587-4-O Homo Sapiens (cluster #4 Of 9), Other Other 100 0.25 Functional ≤ 10μM
Z50643-2-O Hepatitis C Virus (cluster #2 Of 5), Other Other 300 0.23 Functional ≤ 10μM
Z80008-1-O 5637 (Epithelial Bladder Carcinoma Cells) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80017-1-O A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) (cluster #1 Of 2), Other Other 6 0.30 Functional ≤ 10μM
Z80018-2-O A-375 (Malignant Melanoma Cells) (cluster #2 Of 4), Other Other 70 0.26 Functional ≤ 10μM
Z80021-3-O A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other Other 53 0.26 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 700 0.22 Functional ≤ 10μM
Z80026-1-O AGS (Gastric Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 310 0.23 Functional ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 7), Other Other 8 0.29 Functional ≤ 10μM
Z80039-1-O BGC-823 (Stomach Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 1000 0.22 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 4), Other Other 6700 0.19 Functional ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80068-1-O CCRF-SB (Lymphoblastic Leukemia Cells) (cluster #1 Of 5), Other Other 50 0.26 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 6000 0.19 Functional ≤ 10μM
Z80092-1-O CHO-K1 (Ovarian Cells) (cluster #1 Of 2), Other Other 400 0.23 Functional ≤ 10μM
Z80105-2-O COR-L23 (Lung Carcinoma Cells) (cluster #2 Of 2), Other Other 319 0.23 Functional ≤ 10μM
Z80114-1-O Daudi (Burkitts Lymphoma Cells) (cluster #1 Of 4), Other Other 300 0.23 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 6240 0.19 Functional ≤ 10μM
Z80126-2-O DuPro (cluster #2 Of 2), Other Other 1800 0.21 Functional ≤ 10μM
Z80138-1-O G-361 (Melanoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80145-3-O H69 (cluster #3 Of 4), Other Other 870 0.22 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 920 0.22 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 9320 0.18 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 92 0.25 Functional ≤ 10μM
Z80175-1-O IMR-32 (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other Other 90 0.25 Functional ≤ 10μM
Z80188-1-O KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other Other 21 0.28 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 900 0.22 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 9700 0.18 Functional ≤ 10μM
Z80214-2-O M14 (Melanoma Cells) (cluster #2 Of 3), Other Other 820 0.22 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 920 0.22 Functional ≤ 10μM
Z80227-1-O MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 6700 0.19 Functional ≤ 10μM
Z80240-1-O MDA-MB-361 (cluster #1 Of 1), Other Other 33 0.27 Functional ≤ 10μM
Z80243-1-O MDA-MB-453 (Breast Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 120 0.25 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 7 0.29 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 10 0.29 Functional ≤ 10μM
Z80255-2-O MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other Other 704 0.22 Functional ≤ 10μM
Z80267-1-O MKN-1 (cluster #1 Of 1), Other Other 640 0.22 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 3130 0.20 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 50 0.26 Functional ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 100 0.25 Functional ≤ 10μM
Z80295-6-O MT4 (Lymphocytes) (cluster #6 Of 8), Other Other 50 0.26 Functional ≤ 10μM
Z80322-2-O NCI-H358 (Lung Carcinama Cells) (cluster #2 Of 2), Other Other 620 0.22 Functional ≤ 10μM
Z80330-1-O NCI-N87 (cluster #1 Of 1), Other Other 420 0.23 Functional ≤ 10μM
Z80354-4-O OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other Other 35 0.27 Functional ≤ 10μM
Z80362-1-O P388 (Lymphoma Cells) (cluster #1 Of 8), Other Other 830 0.22 Functional ≤ 10μM
Z80364-1-O P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other Other 90 0.25 Functional ≤ 10μM
Z80367-1-O P388/S (cluster #1 Of 1), Other Other 13 0.28 Functional ≤ 10μM
Z80389-1-O PC-14 (cluster #1 Of 1), Other Other 290 0.23 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 912 0.22 Functional ≤ 10μM
Z80414-1-O Raji (B-lymphoblastic Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80433-1-O RPMI-8226 (Multiple Myeloma Cells) (cluster #1 Of 3), Other Other 560 0.22 Functional ≤ 10μM
Z80441-1-O RXF 944 (cluster #1 Of 1), Other Other 60 0.26 Functional ≤ 10μM
Z80466-1-O SF268 (cluster #1 Of 4), Other Other 600 0.22 Functional ≤ 10μM
Z80468-1-O SF-295 (Glioblastoma Cells) (cluster #1 Of 2), Other Other 35 0.27 Functional ≤ 10μM
Z80472-1-O SiHa (Cervical Squamous Cell Carcinoma) (cluster #1 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 20 0.28 Functional ≤ 10μM
Z80477-1-O SK_HEP1 (Hepatoma Cells) (cluster #1 Of 1), Other Other 100 0.25 Functional ≤ 10μM
Z80479-1-O SK-MEL (Melanoma Cells) (cluster #1 Of 1), Other Other 1730 0.21 Functional ≤ 10μM
Z80481-1-O SK-MEL-1 (Metastatic Melanoma Cells) (cluster #1 Of 1), Other Other 3092 0.20 Functional ≤ 10μM
Z80482-3-O SK-MEL-2 (Melanoma Cells) (cluster #3 Of 4), Other Other 97 0.25 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 600 0.22 Functional ≤ 10μM
Z80490-3-O SK-MES-1 (cluster #3 Of 4), Other Other 30 0.27 Functional ≤ 10μM
Z80491-2-O SK-N-MC (Neuroepithelioma Cells) (cluster #2 Of 4), Other Other 120 0.25 Functional ≤ 10μM
Z80492-1-O SK-N-SH (Neuroblastoma Cells) (cluster #1 Of 2), Other Other 1100 0.21 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 800 0.22 Functional ≤ 10μM
Z80495-1-O SK-VLB (cluster #1 Of 1), Other Other 6540 0.19 Functional ≤ 10μM
Z80503-1-O SNU1 (cluster #1 Of 2), Other Other 4000 0.19 Functional ≤ 10μM
Z80509-1-O SNU-638 (Gastric Carcinoma Cells) (cluster #1 Of 1), Other Other 690 0.22 Functional ≤ 10μM
Z80526-1-O SW480 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 60 0.26 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 640 0.22 Functional ≤ 10μM
Z80559-1-O U251 (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80560-1-O U-251 (Glioma Cells) (cluster #1 Of 3), Other Other 90 0.25 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 60 0.26 Functional ≤ 10μM
Z80574-2-O UMUC3 (cluster #2 Of 2), Other Other 9 0.29 Functional ≤ 10μM
Z80581-1-O VA13 (cluster #1 Of 1), Other Other 699 0.22 Functional ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 7), Other Other 5000 0.19 Functional ≤ 10μM
Z80595-1-O WIL2-NS (Lymphoblastoid Cells) (cluster #1 Of 2), Other Other 200 0.24 Functional ≤ 10μM
Z80600-2-O XF498 (Glioma Cells) (cluster #2 Of 2), Other Other 44 0.26 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 9 0.29 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 2000 0.20 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 970 0.22 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 1000 0.22 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 72 0.26 Functional ≤ 10μM
Z80726-1-O TRAMP-C1A (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 76 0.26 Functional ≤ 10μM
Z80730-1-O C2D Cell Line (cluster #1 Of 1), Other Other 47 0.26 Functional ≤ 10μM
Z80731-1-O C2G Cell Line (cluster #1 Of 1), Other Other 29 0.27 Functional ≤ 10μM
Z80732-1-O TRAMP-C2H (Prostate Carcinoma Cells) (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z80735-1-O C38 (Colon Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 6 0.30 Functional ≤ 10μM
Z80784-1-O Col2 (Colon Carcinoma Cells) (cluster #1 Of 2), Other Other 520 0.23 Functional ≤ 10μM
Z80801-2-O CRL-7065 Cell Line (cluster #2 Of 2), Other Other 500 0.23 Functional ≤ 10μM
Z80819-1-O J774.2 (cluster #1 Of 1), Other Other 368 0.23 Functional ≤ 10μM
Z80846-1-O F460pv8/eto Cell Line (cluster #1 Of 2), Other Other 20 0.28 Functional ≤ 10μM
Z80852-1-O A-431 (Epidermoid Carcinoma Cells) (cluster #1 Of 3), Other Other 50 0.26 Functional ≤ 10μM
Z80874-1-O CEM (T-cell Leukemia) (cluster #1 Of 7), Other Other 60 0.26 Functional ≤ 10μM
Z80887-1-O H2981 Cell Line (cluster #1 Of 1), Other Other 700 0.22 Functional ≤ 10μM
Z80889-1-O NCI-H322M (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 30 0.27 Functional ≤ 10μM
Z80896-1-O NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other Other 27 0.27 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 90 0.25 Functional ≤ 10μM
Z80936-1-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #1 Of 4), Other Other 900 0.22 Functional ≤ 10μM
Z80943-1-O HEL 299 (cluster #1 Of 1), Other Other 1700 0.21 Functional ≤ 10μM
Z80945-1-O HEp-2 (Laryngeal Carcinoma Cells) (cluster #1 Of 4), Other Other 59 0.26 Functional ≤ 10μM
Z81005-1-O HTB-54 Cell Line (cluster #1 Of 1), Other Other 1100 0.21 Functional ≤ 10μM
Z81006-1-O Human Breast 401NL Tumor Cell Line (cluster #1 Of 1), Other Other 10 0.29 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 620 0.22 Functional ≤ 10μM
Z81020-3-O HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other Other 954 0.22 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 660 0.22 Functional ≤ 10μM
Z81025-1-O Human Lung LXF 529L Tumor Cell Line (cluster #1 Of 1), Other Other 30 0.27 Functional ≤ 10μM
Z81026-1-O Human Lung LXF 629L Tumor Cell Line (cluster #1 Of 1), Other Other 70 0.26 Functional ≤ 10μM
Z81028-1-O Human Melanoma Cell Line (cluster #1 Of 1), Other Other 280 0.24 Functional ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 10), Other Other 10 0.29 Functional ≤ 10μM
Z81043-1-O N592 (cluster #1 Of 2), Other Other 40 0.27 Functional ≤ 10μM
Z81054-1-O SF-268 (Glioblastoma Cells) (cluster #1 Of 3), Other Other 40 0.27 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 90 0.25 Functional ≤ 10μM
Z81101-1-O KBM-3 Cell Line (cluster #1 Of 1), Other Other 26 0.27 Functional ≤ 10μM
Z81102-1-O KBM-3/DOX Cell Line (cluster #1 Of 1), Other Other 490 0.23 Functional ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other Other 7010 0.19 Functional ≤ 10μM
Z81133-1-O L1210 (1565) (cluster #1 Of 1), Other Other 315 0.23 Functional ≤ 10μM
Z81134-1-O L2987 (Lung Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 300 0.23 Functional ≤ 10μM
Z81160-1-O Lewis Lung Carcinoma Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81164-1-O LL Cell Line (cluster #1 Of 2), Other Other 22 0.27 Functional ≤ 10μM
Z81167-1-O LLTC Cell Line (cluster #1 Of 1), Other Other 22 0.27 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 78 0.26 Functional ≤ 10μM
Z81184-1-O LOX IMVI (Melanoma Cells) (cluster #1 Of 5), Other Other 42 0.26 Functional ≤ 10μM
Z81201-1-O HOP-62 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 4 0.30 Functional ≤ 10μM
Z81211-1-O LXFL529 Cell Line (cluster #1 Of 1), Other Other 40 0.27 Functional ≤ 10μM
Z81244-1-O J774 (Macrophage Cells) (cluster #1 Of 1), Other Other 79 0.25 Functional ≤ 10μM
Z81245-1-O MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other Other 960 0.22 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 730 0.22 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 70 0.26 Functional ≤ 10μM
Z81257-1-O MEL-AC Cell Line (cluster #1 Of 1), Other Other 1200 0.21 Functional ≤ 10μM
Z81261-1-O UACC-375 (cluster #1 Of 1), Other Other 112 0.25 Functional ≤ 10μM
Z81277-2-O NCI-N417 (cluster #2 Of 2), Other Other 230 0.24 Functional ≤ 10μM
Z81280-1-O NCI-H226 (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 3), Other Other 8 0.29 Functional ≤ 10μM
Z81284-1-O NCI-H647 (cluster #1 Of 2), Other Other 1 0.32 Functional ≤ 10μM
Z81331-1-O SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other Other 80 0.25 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 820 0.22 Functional ≤ 10μM
Z81341-1-O Tumor Cell Lines (cluster #1 Of 1), Other Other 74 0.26 Functional ≤ 10μM
Z100081-1-O PBMC (Peripheral Blood Mononuclear Cells) (cluster #1 Of 2), Other Other 500 0.23 ADME/T ≤ 10μM
Z80002-1-O 1A9 (Ovarian Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 100 0.25 ADME/T ≤ 10μM
Z80005-1-O 3T3 (Fibroblast Cells) (cluster #1 Of 2), Other Other 3700 0.19 ADME/T ≤ 10μM
Z80035-1-O B16 (Melanoma Cells) (cluster #1 Of 1), Other Other 100 0.25 ADME/T ≤ 10μM
Z80054-1-O Caco-2 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 600 0.22 ADME/T ≤ 10μM
Z80064-1-O CCRF-CEM (T-cell Leukemia) (cluster #1 Of 2), Other Other 60 0.26 ADME/T ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 2), Other Other 480 0.23 ADME/T ≤ 10μM
Z80178-2-O J774.A1 (Macrophage Cells) (cluster #2 Of 2), Other Other 20 0.28 ADME/T ≤ 10μM
Z80186-1-O K562 (Erythroleukemia Cells) (cluster #1 Of 3), Other Other 60 0.26 ADME/T ≤ 10μM
Z80193-3-O L1210 (Lymphocytic Leukemia Cells) (cluster #3 Of 4), Other Other 29 0.27 ADME/T ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 33 0.27 ADME/T ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 70 0.26 ADME/T ≤ 10μM
Z80253-2-O MEF (Embryonic Fibroblast Cells) (cluster #2 Of 2), Other Other 3400 0.20 ADME/T ≤ 10μM
Z80291-1-O MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other Other 300 0.23 ADME/T ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 2), Other Other 2000 0.20 ADME/T ≤ 10μM
Z80548-2-O THP-1 (Acute Monocytic Leukemia Cells) (cluster #2 Of 4), Other Other 8 0.29 ADME/T ≤ 10μM
Z80583-1-O Vero (Kidney Cells) (cluster #1 Of 3), Other Other 7400 0.18 ADME/T ≤ 10μM
Z80682-2-O A549 (Lung Carcinoma Cells) (cluster #2 Of 3), Other Other 900 0.22 ADME/T ≤ 10μM
Z80704-1-O BJ (Foreskin Fibroblast Cells) (cluster #1 Of 2), Other Other 2700 0.20 ADME/T ≤ 10μM
Z80936-4-O HEK293 (Embryonic Kidney Fibroblasts) (cluster #4 Of 4), Other Other 64 0.26 ADME/T ≤ 10μM
Z81020-1-O HepG2 (Hepatoblastoma Cells) (cluster #1 Of 1), Other Other 420 0.23 ADME/T ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 1), Other Other 10 0.29 ADME/T ≤ 10μM
Z81034-2-O A2780 (Ovarian Carcinoma Cells) (cluster #2 Of 2), Other Other 7 0.29 ADME/T ≤ 10μM
Z81057-5-O HUVEC (Umbilical Vein Endothelial Cells) (cluster #5 Of 5), Other Other 30 0.27 ADME/T ≤ 10μM
Z81115-2-O KB (Squamous Cell Carcinoma) (cluster #2 Of 3), Other Other 400 0.23 ADME/T ≤ 10μM
Z81331-2-O SW-620 (Colon Adenocarcinoma Cells) (cluster #2 Of 2), Other Other 178 0.24 ADME/T ≤ 10μM
Q7ZJM1-1-V Human Immunodeficiency Virus Type 1 Integrase (cluster #1 Of 6), Viral Viruses 900 0.22 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 1000 0.22 Binding ≤ 1μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 900 0.22 Binding ≤ 1μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 40 0.27 Binding ≤ 1μM
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 1000 0.22 Binding ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 2600 0.20 Binding ≤ 10μM
Q7ZJM1_9HIV1 Q7ZJM1 Human Immunodeficiency Virus Type 1 Integrase, 9hiv1 2400 0.20 Binding ≤ 10μM
MMP2_HUMAN P08253 Matrix Metalloproteinase-2, Human 1100 0.21 Binding ≤ 10μM
AURKA_HUMAN O14965 Serine/threonine-protein Kinase Aurora-A, Human 40 0.27 Binding ≤ 10μM
Z80008 Z80008 5637 (Epithelial Bladder Carcinoma Cells) 20 0.28 Functional ≤ 10μM
Z80018 Z80018 A-375 (Malignant Melanoma Cells) 70 0.26 Functional ≤ 10μM
Z80852 Z80852 A-431 (Epidermoid Carcinoma Cells) 50 0.26 Functional ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 1.2 0.32 Functional ≤ 10μM
Z80017 Z80017 A2780cisR (Cisplatin-resistant Ovarian Carcinoma Cells) 17 0.28 Functional ≤ 10μM
Z103203 Z103203 A375 10 0.29 Functional ≤ 10μM
Z103205 Z103205 A431 190 0.24 Functional ≤ 10μM
Z80021 Z80021 A498 (Renal Carcinoma Cells) 35 0.27 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 10 0.29 Functional ≤ 10μM
Z80661 Z80661 A704 (Renal Carcinoma Cells) 2000 0.20 Functional ≤ 10μM
Z80025 Z80025 ACHN (Renal Adenocarcinoma Cells) 1 0.32 Functional ≤ 10μM
Z80026 Z80026 AGS (Gastric Adenocarcinoma Cells) 310 0.23 Functional ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 140 0.25 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 1000 0.22 Functional ≤ 10μM
Z80039 Z80039 BGC-823 (Stomach Adenocarcinoma Cells) 1000 0.22 Functional ≤ 10μM
Z80730 Z80730 C2D Cell Line 46.5 0.26 Functional ≤ 10μM
Z80731 Z80731 C2G Cell Line 28.7 0.27 Functional ≤ 10μM
Z80735 Z80735 C38 (Colon Carcinoma) 10 0.29 Functional ≤ 10μM
Z80052 Z80052 C8166 (Leukemic T-cells) 20 0.28 Functional ≤ 10μM
Z103219 Z103219 Ca9-22 1300 0.21 Functional ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 6700 0.19 Functional ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 100 0.25 Functional ≤ 10μM
Z80068 Z80068 CCRF-SB (Lymphoblastic Leukemia Cells) 10 0.29 Functional ≤ 10μM
Z80874 Z80874 CEM (T-cell Leukemia) 20 0.28 Functional ≤ 10μM
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 450 0.23 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 60 0.26 Functional ≤ 10μM
Z80092 Z80092 CHO-K1 (Ovarian Cells) 1200 0.21 Functional ≤ 10μM
Z80784 Z80784 Col2 (Colon Carcinoma Cells) 520 0.23 Functional ≤ 10μM
Z80105 Z80105 COR-L23 (Lung Carcinoma Cells) 20.1 0.28 Functional ≤ 10μM
Z80801 Z80801 CRL-7065 Cell Line 500 0.23 Functional ≤ 10μM
Z80114 Z80114 Daudi (Burkitts Lymphoma Cells) 300 0.23 Functional ≤ 10μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 9.6 0.29 Functional ≤ 10μM
TOP1_MOUSE Q04750 DNA Topoisomerase I, Mouse 15 0.28 Functional ≤ 10μM
TOP2A_MOUSE Q01320 DNA Topoisomerase II Alpha, Mouse 15 0.28 Functional ≤ 10μM
TOP2A_HUMAN P11388 DNA Topoisomerase II Alpha, Human 9.6 0.29 Functional ≤ 10μM
TOP2B_MOUSE Q64511 DNA Topoisomerase II Beta, Mouse 15 0.28 Functional ≤ 10μM
TOP2B_HUMAN Q02880 DNA Topoisomerase II Beta, Human 9.6 0.29 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 100 0.25 Functional ≤ 10μM
Z80126 Z80126 DuPro 1800 0.21 Functional ≤ 10μM
Z80846 Z80846 F460pv8/eto Cell Line 20 0.28 Functional ≤ 10μM
Z80138 Z80138 G-361 (Melanoma Cells) 90 0.25 Functional ≤ 10μM
Z80887 Z80887 H2981 Cell Line 500 0.23 Functional ≤ 10μM
Z80145 Z80145 H69 137 0.25 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 100 0.25 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 100 0.25 Functional ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 900 0.22 Functional ≤ 10μM
Z80943 Z80943 HEL 299 1700 0.21 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 1000 0.22 Functional ≤ 10μM
Z80945 Z80945 HEp-2 (Laryngeal Carcinoma Cells) 40 0.27 Functional ≤ 10μM
Z50643 Z50643 Hepatitis C Virus 300 0.23 Functional ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 100 0.25 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 0.1 0.36 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 100 0.25 Functional ≤ 10μM
Z81201 Z81201 HOP-62 (Non-small Cell Lung Carcinoma Cells) 4 0.30 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 100 0.25 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 0.1 0.36 Functional ≤ 10μM
Z81005 Z81005 HTB-54 Cell Line 1100 0.21 Functional ≤ 10μM
Z81006 Z81006 Human Breast 401NL Tumor Cell Line 10 0.29 Functional ≤ 10μM
Z81025 Z81025 Human Lung LXF 529L Tumor Cell Line 30 0.27 Functional ≤ 10μM
Z81026 Z81026 Human Lung LXF 629L Tumor Cell Line 70 0.26 Functional ≤ 10μM
Z81028 Z81028 Human Melanoma Cell Line 280 0.24 Functional ≤ 10μM
Z80175 Z80175 IMR-32 (Neuroblastoma Cells) 10 0.29 Functional ≤ 10μM
Z81244 Z81244 J774 (Macrophage Cells) 79.4 0.25 Functional ≤ 10μM
Z80819 Z80819 J774.2 2752.5 0.20 Functional ≤ 10μM
Z81072 Z81072 Jurkat (Acute Leukemic T-cells) 1700 0.21 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 10 0.29 Functional ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 0.23 0.35 Functional ≤ 10μM
Z80188 Z80188 KB 3-1 (Cervical Epithelial Carcinoma Cells) 21 0.28 Functional ≤ 10μM
Z81101 Z81101 KBM-3 Cell Line 26 0.27 Functional ≤ 10μM
Z81102 Z81102 KBM-3/DOX Cell Line 490 0.23 Functional ≤ 10μM
Z81133 Z81133 L1210 (1565) 22 0.27 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 0.1 0.36 Functional ≤ 10μM
Z81134 Z81134 L2987 (Lung Adenocarcinoma Cells) 300 0.23 Functional ≤ 10μM
Z81160 Z81160 Lewis Lung Carcinoma Cell Line 22 0.27 Functional ≤ 10μM
Z81164 Z81164 LL Cell Line 22 0.27 Functional ≤ 10μM
Z81167 Z81167 LLTC Cell Line 22 0.27 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 1660 0.21 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 1000 0.22 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 42 0.26 Functional ≤ 10μM
Z81211 Z81211 LXFL529 Cell Line 40 0.27 Functional ≤ 10μM
Z80214 Z80214 M14 (Melanoma Cells) 1000 0.22 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 0.7 0.33 Functional ≤ 10μM
Z80227 Z80227 MCF7-ADR (Breast Carcinoma Cells) 10000 0.18 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 100 0.25 Functional ≤ 10μM
Z80240 Z80240 MDA-MB-361 12 0.28 Functional ≤ 10μM
Z81245 Z81245 MDA-MB-435 (Breast Carcinoma Cells) 1300 0.21 Functional ≤ 10μM
Z80243 Z80243 MDA-MB-453 (Breast Adenocarcinoma Cells) 120 0.25 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 5 0.30 Functional ≤ 10μM
Z81257 Z81257 MEL-AC Cell Line 1200 0.21 Functional ≤ 10μM
Z80254 Z80254 MES-SA (Uterine Sarcoma Cells) 1560 0.21 Functional ≤ 10μM
Z80255 Z80255 MES-SA/DxS (Uterine Sarcoma Cells) 704 0.22 Functional ≤ 10μM
Z80267 Z80267 MKN-1 640 0.22 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 3130 0.20 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 0.1 0.36 Functional ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 100 0.25 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 10 0.29 Functional ≤ 10μM
Z81043 Z81043 N592 40 0.27 Functional ≤ 10μM
Z81280 Z81280 NCI-H226 (Non-small Cell Lung Carcinoma Cells) 8 0.29 Functional ≤ 10μM
Z80889 Z80889 NCI-H322M (Non-small Cell Lung Carcinoma Cells) 30 0.27 Functional ≤ 10μM
Z80322 Z80322 NCI-H358 (Lung Carcinama Cells) 130 0.25 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 10 0.29 Functional ≤ 10μM
Z81284 Z81284 NCI-H647 1 0.32 Functional ≤ 10μM
Z80896 Z80896 NCI-H69 (Small Cell Lung Carcinoma Cells) 11.3 0.29 Functional ≤ 10μM
Z81277 Z81277 NCI-N417 230 0.24 Functional ≤ 10μM
Z80330 Z80330 NCI-N87 419.8 0.23 Functional ≤ 10μM
Z80354 Z80354 OVCAR-3 (Ovarian Adenocarcinoma Cells) 35 0.27 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 1220 0.21 Functional ≤ 10μM
Z80364 Z80364 P388/ADR (Lymphoma Cells) 123 0.25 Functional ≤ 10μM
Z80367 Z80367 P388/S 19 0.28 Functional ≤ 10μM
Z80389 Z80389 PC-14 1900 0.21 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 102.8 0.25 Functional ≤ 10μM
Z80414 Z80414 Raji (B-lymphoblastic Cells) 100 0.25 Functional ≤ 10μM
Z80433 Z80433 RPMI-8226 (Multiple Myeloma Cells) 33 0.27 Functional ≤ 10μM
Z80441 Z80441 RXF 944 60 0.26 Functional ≤ 10μM
Z50347 Z50347 Saccharomyces Cerevisiae 10000 0.18 Functional ≤ 10μM
Z81054 Z81054 SF-268 (Glioblastoma Cells) 1550 0.21 Functional ≤ 10μM
Z80468 Z80468 SF-295 (Glioblastoma Cells) 35 0.27 Functional ≤ 10μM
Z80466 Z80466 SF268 220 0.24 Functional ≤ 10μM
Z80472 Z80472 SiHa (Cervical Squamous Cell Carcinoma) 1500 0.21 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 20 0.28 Functional ≤ 10μM
Z80479 Z80479 SK-MEL (Melanoma Cells) 1200 0.21 Functional ≤ 10μM
Z80481 Z80481 SK-MEL-1 (Metastatic Melanoma Cells) 3092 0.20 Functional ≤ 10μM
Z80482 Z80482 SK-MEL-2 (Melanoma Cells) 117 0.25 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 20 0.28 Functional ≤ 10μM
Z80490 Z80490 SK-MES-1 30 0.27 Functional ≤ 10μM
Z80491 Z80491 SK-N-MC (Neuroepithelioma Cells) 120 0.25 Functional ≤ 10μM
Z80492 Z80492 SK-N-SH (Neuroblastoma Cells) 1100 0.21 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 1 0.32 Functional ≤ 10μM
Z80495 Z80495 SK-VLB 5600 0.19 Functional ≤ 10μM
Z80477 Z80477 SK_HEP1 (Hepatoma Cells) 100 0.25 Functional ≤ 10μM
Z80509 Z80509 SNU-638 (Gastric Carcinoma Cells) 690 0.22 Functional ≤ 10μM
Z80503 Z80503 SNU1 4000 0.19 Functional ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 120 0.25 Functional ≤ 10μM
Z80526 Z80526 SW480 (Colon Adenocarcinoma Cells) 60 0.26 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 20 0.28 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 100 0.25 Functional ≤ 10μM
Z80726 Z80726 TRAMP-C1A (Prostate Carcinoma Cells) 75.9 0.26 Functional ≤ 10μM
Z80732 Z80732 TRAMP-C2H (Prostate Carcinoma Cells) 30.3 0.27 Functional ≤ 10μM
Z81341 Z81341 Tumor Cell Lines 74 0.26 Functional ≤ 10μM
Z80560 Z80560 U-251 (Glioma Cells) 90 0.25 Functional ≤ 10μM
Z80563 Z80563 U-373 MG ( Glioblastoma Cells) 10 0.29 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 140 0.25 Functional ≤ 10μM
Z80559 Z80559 U251 320 0.23 Functional ≤ 10μM
Z81261 Z81261 UACC-375 112 0.25 Functional ≤ 10μM
Z80574 Z80574 UMUC3 9.2 0.29 Functional ≤ 10μM
Z80581 Z80581 VA13 220 0.24 Functional ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 5000 0.19 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 130 0.25 Functional ≤ 10μM
Z80595 Z80595 WIL2-NS (Lymphoblastoid Cells) 20 0.28 Functional ≤ 10μM
Z80600 Z80600 XF498 (Glioma Cells) 112 0.25 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 9 0.29 Functional ≤ 10μM
Z80002 Z80002 1A9 (Ovarian Adenocarcinoma Cells) 100 0.25 ADME/T ≤ 10μM
Z80005 Z80005 3T3 (Fibroblast Cells) 3700 0.19 ADME/T ≤ 10μM
Z81034 Z81034 A2780 (Ovarian Carcinoma Cells) 290 0.23 ADME/T ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 900 0.22 ADME/T ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 100 0.25 ADME/T ≤ 10μM
Z80704 Z80704 BJ (Foreskin Fibroblast Cells) 2330 0.20 ADME/T ≤ 10μM
Z80054 Z80054 Caco-2 (Colon Adenocarcinoma Cells) 600 0.22 ADME/T ≤ 10μM
Z80064 Z80064 CCRF-CEM (T-cell Leukemia) 60 0.26 ADME/T ≤ 10μM
Z80936 Z80936 HEK293 (Embryonic Kidney Fibroblasts) 64 0.26 ADME/T ≤ 10μM
Z81020 Z81020 HepG2 (Hepatoblastoma Cells) 200 0.24 ADME/T ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 480 0.23 ADME/T ≤ 10μM
Z81057 Z81057 HUVEC (Umbilical Vein Endothelial Cells) 30.3 0.27 ADME/T ≤ 10μM
Z80178 Z80178 J774.A1 (Macrophage Cells) 20 0.28 ADME/T ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 60 0.26 ADME/T ≤ 10μM
Z81115 Z81115 KB (Squamous Cell Carcinoma) 300 0.23 ADME/T ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 29 0.27 ADME/T ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 33 0.27 ADME/T ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 200 0.24 ADME/T ≤ 10μM
Z80253 Z80253 MEF (Embryonic Fibroblast Cells) 3400 0.20 ADME/T ≤ 10μM
Z80291 Z80291 MRC5 (Embryonic Lung Fibroblast Cells) 100 0.25 ADME/T ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 10 0.29 ADME/T ≤ 10μM
Z100081 Z100081 PBMC (Peripheral Blood Mononuclear Cells) 1660 0.21 ADME/T ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 2000 0.20 ADME/T ≤ 10μM
Z81331 Z81331 SW-620 (Colon Adenocarcinoma Cells) 178 0.24 ADME/T ≤ 10μM
Z80548 Z80548 THP-1 (Acute Monocytic Leukemia Cells) 50 0.26 ADME/T ≤ 10μM
Z80583 Z80583 Vero (Kidney Cells) 3600 0.20 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Activation of Matrix Metalloproteinases
APC/C:Cdh1 mediated degradation of Cdc20 and other APC/C:Cdh1 targeted proteins
Collagen degradation
Degradation of the extracellular matrix
EPH-ephrin mediated repulsion of cells
G0 and Early G1
Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l
Regulation of PLK1 Activity at G2/M Transition

Analogs ( Draw Identity 99% 90% 80% 70% )