UCSF

ZINC04099013

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 7th, 2005 29 Yes

Popular Name: 7-Ethyl-10-hydroxycamptothecin 7-Ethyl-10-hydroxycamptothecin

Find On: PubMed — Wikipedia — Google

CAS Numbers: 110714-48-2; 130144-34-2; 86639-52-3 , 130144-34-2 , 647852-82-2 , 86639-52-3 , [86639-52-3]

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) 2.67 5.17 -12.57 2 7 0 102 392.411 2 ↓

Vendor Notes

Note Type Comments Provided By
MP 217 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 98% APIChem
Target Topoisomerase Selleck Chemicals

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TOP1-1-E DNA Topoisomerase 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 4000 0.26 Binding ≤ 10μM
Z80014-1-O A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other Other 20 0.37 Functional ≤ 10μM
Z80019-1-O A-427 (Lung Carcinoma Cells) (cluster #1 Of 4), Other Other 1 0.43 Functional ≤ 10μM
Z80021-2-O A498 (Renal Carcinoma Cells) (cluster #2 Of 5), Other Other 126 0.33 Functional ≤ 10μM
Z80025-1-O ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 5 0.40 Functional ≤ 10μM
Z80045-1-O BT-20 (Breast Carcinoma Cells) (cluster #1 Of 2), Other Other 316 0.31 Functional ≤ 10μM
Z80048-1-O BXPC-3 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other Other 79 0.34 Functional ≤ 10μM
Z80056-1-O CAKI-2 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 5012 0.26 Functional ≤ 10μM
Z80086-1-O CFPAC-1 (Pancreatic Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.40 Functional ≤ 10μM
Z80120-1-O DLD-1 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 158 0.33 Functional ≤ 10μM
Z80125-1-O DU-145 (Prostate Carcinoma) (cluster #1 Of 9), Other Other 4 0.41 Functional ≤ 10μM
Z80156-2-O HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other Other 19 0.37 Functional ≤ 10μM
Z80164-1-O HT-1080 (Fibrosarcoma Cells) (cluster #1 Of 6), Other Other 50 0.35 Functional ≤ 10μM
Z80166-1-O HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other Other 670 0.30 Functional ≤ 10μM
Z80193-2-O L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other Other 9 0.39 Functional ≤ 10μM
Z80211-1-O LoVo (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 398 0.31 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 370 0.31 Functional ≤ 10μM
Z80254-1-O MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other Other 79 0.34 Functional ≤ 10μM
Z80269-1-O MKN-45 (Gastric Adenocarcinoma Cells) (cluster #1 Of 3), Other Other 8 0.39 Functional ≤ 10μM
Z80316-1-O NCI-H128 (cluster #1 Of 1), Other Other 6 0.40 Functional ≤ 10μM
Z80381-1-O PANC-1 (Pancreatic Carcinoma Cells) (cluster #1 Of 1), Other Other 7943 0.25 Functional ≤ 10μM
Z80390-1-O PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other Other 36 0.36 Functional ≤ 10μM
Z80475-1-O SK-BR-3 (Breast Adenocarcinoma) (cluster #1 Of 3), Other Other 4 0.41 Functional ≤ 10μM
Z80485-1-O SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other Other 50 0.35 Functional ≤ 10μM
Z80493-1-O SK-OV-3 (Ovarian Carcinoma Cells) (cluster #1 Of 6), Other Other 720 0.30 Functional ≤ 10μM
Z80532-1-O T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other Other 6 0.40 Functional ≤ 10μM
Z80539-1-O T98G (Glioblastoma Cells) (cluster #1 Of 1), Other Other 50 0.35 Functional ≤ 10μM
Z80563-1-O U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other Other 1 0.43 Functional ≤ 10μM
Z80565-1-O U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other Other 8 0.39 Functional ≤ 10μM
Z80608-1-O ZR-75-1 (Breast Carcinoma Cells) (cluster #1 Of 4), Other Other 40 0.36 Functional ≤ 10μM
Z80640-1-O 786-0 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 5 0.40 Functional ≤ 10μM
Z80661-1-O A704 (Renal Carcinoma Cells) (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z80682-1-O A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other Other 88 0.34 Functional ≤ 10μM
Z80697-1-O Bel-7402 (Hepatoma Cells) (cluster #1 Of 3), Other Other 3190 0.27 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 50 0.35 Functional ≤ 10μM
Z80800-1-O MIA PaCa-2 (Pancreatic Carcinoma Cells) (cluster #1 Of 2), Other Other 251 0.32 Functional ≤ 10μM
Z80847-1-O FaDu (Pharyngeal Carcinoma Cells) (cluster #1 Of 3), Other Other 1 0.43 Functional ≤ 10μM
Z80891-1-O H4 (Hepatoma Cells) (cluster #1 Of 1), Other Other 316 0.31 Functional ≤ 10μM
Z80928-1-O HCT-116 (Colon Carcinoma Cells) (cluster #1 Of 9), Other Other 7 0.39 Functional ≤ 10μM
Z80991-1-O Hs-578T (Breast Carcinoma Cells) (cluster #1 Of 3), Other Other 501 0.30 Functional ≤ 10μM
Z80996-1-O HT1197 (Bladder Carcinoma Cells) (cluster #1 Of 1), Other Other 10000 0.24 Functional ≤ 10μM
Z81017-1-O WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 251 0.32 Functional ≤ 10μM
Z81024-1-O NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other Other 80 0.34 Functional ≤ 10μM
Z81170-1-O LNCaP (Prostate Carcinoma) (cluster #1 Of 5), Other Other 3162 0.27 Functional ≤ 10μM
Z81247-1-O HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other Other 39 0.36 Functional ≤ 10μM
Z81248-1-O Malme-3M (Melanoma Cells) (cluster #1 Of 3), Other Other 6310 0.25 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5012 0.26 Functional ≤ 10μM
Z81335-1-O HCT-15 (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other Other 79 0.34 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 320 0.31 Binding ≤ 1μM
TOP1_MOUSE Q04750 DNA Topoisomerase I, Mouse 4000 0.26 Binding ≤ 10μM
TOP1_HUMAN P11387 DNA Topoisomerase I, Human 320 0.31 Binding ≤ 10μM
Z80640 Z80640 786-0 (Renal Carcinoma Cells) 5.01187234 0.40 Functional ≤ 10μM
Z80019 Z80019 A-427 (Lung Carcinoma Cells) 1 0.43 Functional ≤ 10μM
Z80014 Z80014 A204 (Rhabdomyosarcoma Cells) 19.9526231 0.37 Functional ≤ 10μM
Z80021 Z80021 A498 (Renal Carcinoma Cells) 125.892541 0.33 Functional ≤ 10μM
Z80682 Z80682 A549 (Lung Carcinoma Cells) 16 0.38 Functional ≤ 10μM
Z80661 Z80661 A704 (Renal Carcinoma Cells) 10000 0.24 Functional ≤ 10μM
Z80025 Z80025 ACHN (Renal Adenocarcinoma Cells) 5.01187234 0.40 Functional ≤ 10μM
Z80697 Z80697 Bel-7402 (Hepatoma Cells) 13 0.38 Functional ≤ 10μM
Z80045 Z80045 BT-20 (Breast Carcinoma Cells) 316.227766 0.31 Functional ≤ 10μM
Z80048 Z80048 BXPC-3 (Pancreatic Adenocarcinoma Cells) 79.4328235 0.34 Functional ≤ 10μM
Z80056 Z80056 CAKI-2 (Renal Carcinoma Cells) 5011.87234 0.26 Functional ≤ 10μM
Z80086 Z80086 CFPAC-1 (Pancreatic Carcinoma Cells) 5.01187234 0.40 Functional ≤ 10μM
Z80120 Z80120 DLD-1 (Colon Adenocarcinoma Cells) 158.489319 0.33 Functional ≤ 10μM
Z80125 Z80125 DU-145 (Prostate Carcinoma) 1 0.43 Functional ≤ 10μM
Z80847 Z80847 FaDu (Pharyngeal Carcinoma Cells) 1.25892541 0.43 Functional ≤ 10μM
Z80891 Z80891 H4 (Hepatoma Cells) 316.227766 0.31 Functional ≤ 10μM
Z80928 Z80928 HCT-116 (Colon Carcinoma Cells) 0.55 0.45 Functional ≤ 10μM
Z81335 Z81335 HCT-15 (Colon Adenocarcinoma Cells) 79.4328235 0.34 Functional ≤ 10μM
Z81247 Z81247 HeLa (Cervical Adenocarcinoma Cells) 22 0.37 Functional ≤ 10μM
Z80156 Z80156 HL-60 (Promyeloblast Leukemia Cells) 19 0.37 Functional ≤ 10μM
Z80991 Z80991 Hs-578T (Breast Carcinoma Cells) 501.187234 0.30 Functional ≤ 10μM
Z80164 Z80164 HT-1080 (Fibrosarcoma Cells) 50.1187234 0.35 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 12 0.38 Functional ≤ 10μM
Z80996 Z80996 HT1197 (Bladder Carcinoma Cells) 10000 0.24 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 8.9 0.39 Functional ≤ 10μM
Z81170 Z81170 LNCaP (Prostate Carcinoma) 3162.27766 0.27 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 398.107171 0.31 Functional ≤ 10μM
Z81248 Z81248 Malme-3M (Melanoma Cells) 6309.57344 0.25 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 370 0.31 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5011.87234 0.26 Functional ≤ 10μM
Z80254 Z80254 MES-SA (Uterine Sarcoma Cells) 79.4328235 0.34 Functional ≤ 10μM
Z80800 Z80800 MIA PaCa-2 (Pancreatic Carcinoma Cells) 251.188643 0.32 Functional ≤ 10μM
Z80269 Z80269 MKN-45 (Gastric Adenocarcinoma Cells) 8 0.39 Functional ≤ 10μM
Z80316 Z80316 NCI-H128 6 0.40 Functional ≤ 10μM
Z81024 Z81024 NCI-H460 (Non-small Cell Lung Carcinoma) 130 0.33 Functional ≤ 10μM
Z80381 Z80381 PANC-1 (Pancreatic Carcinoma Cells) 7943.28235 0.25 Functional ≤ 10μM
Z80390 Z80390 PC-3 (Prostate Carcinoma Cells) 199.526231 0.32 Functional ≤ 10μM
Z80475 Z80475 SK-BR-3 (Breast Adenocarcinoma) 4 0.41 Functional ≤ 10μM
Z80485 Z80485 SK-MEL-28 (Melanoma Cells) 50.1187234 0.35 Functional ≤ 10μM
Z80493 Z80493 SK-OV-3 (Ovarian Carcinoma Cells) 11 0.38 Functional ≤ 10μM
Z80532 Z80532 T-24 (Bladder Carcinoma Cells) 6.30957344 0.40 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 50.1187234 0.35 Functional ≤ 10μM
Z80539 Z80539 T98G (Glioblastoma Cells) 50.1187234 0.35 Functional ≤ 10μM
Z80563 Z80563 U-373 MG ( Glioblastoma Cells) 1 0.43 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 7.94328235 0.39 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 14 0.38 Functional ≤ 10μM
Z80608 Z80608 ZR-75-1 (Breast Carcinoma Cells) 39.8107171 0.36 Functional ≤ 10μM

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