| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 18th, 2005 | 38 | No |
Popular Name: Daunorubicin Daunorubicin
Find On: PubMed — Wikipedia — Google
CAS Numbers: 20830-81-3 , 23541-50-6
20830-81-3; C01907; Daunomycin; Daunorubicin
20830-81-3; D07776; DM; DaunoXome (TN); Daunorubicin (INN)
23541-50-6; Cerubidine (TN); D01264; Daunorubicin hydrochloride (JP16/USP)
Antibiotics From Streptomyces Coeruleorubidus
CHEBI:41970; CHEBI:65723; CHEBI:23560; CHEBI:4330
Daunorubicin Citrate (FDA); Daunorubicin (BAN
FDA); Daunorubicin Citrate (FDA)
FI-6339 [as the base]; FI-6339; NDC-0082-4155; RP-13057 [as the base]; RP-13057
FI-6339; FI-6339 [As The Base]; NDC-0082-4155; RP-13057; RP-13057 [As The Base)
| 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) | 0.90 | 1.34 | -54.26 | 7 | 11 | 1 | 187 | 528.534 | 4 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 6.27e-01 g/l | DrugBank-approved |
| UniProt Database Links | ABCG2_HUMAN; AK1A1_HUMAN; CBR1_BOVIN; CBR1_HUMAN; CBR1_MACFA; CBR1_MOUSE; CBR1_PIG; CBR1_PONAB; CBR1_RABIT; CBR1_RAT; CD2A2_MOUSE; DNRC_STRPE; DNRC_STRS5; DNRD_STRGJ; DNRD_STRPE; DNRD_STRS5; DNRE_STRS5; DNRF_STRC0; DNRF_STREF; DNRF_STRPE; DNRI_STRPE; DNRJ | ChEBI |
| Therapy | antineoplastic | SMDC Iconix |
| Patent Database Links | EP0812830; EP1243276; EP1438962; EP1498127; EP1508331; EP1531181; EP1537858; EP1537861; EP1538164; EP1541139; EP1541142; EP1552841; EP1579873; EP1579874; EP1580187; EP1580188; EP1584682; EP1598081; EP1600445; EP1611879; EP1625855; EP1642909; EP1649857; EP | ChEBI |
| Indications | leukemia | KeyOrganics Bioactives |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MMP2-2-E | 72 KDa Type IV Collagenase (cluster #2 Of 3), Eukaryotic | Eukaryotes | 1900 | 0.21 | Binding ≤ 10μM |
| Z50460-3-O | Leishmania Major (cluster #3 Of 4), Other | Other | 380 | 0.24 | Functional ≤ 10μM |
| Z80014-1-O | A204 (Rhabdomyosarcoma Cells) (cluster #1 Of 1), Other | Other | 3000 | 0.20 | Functional ≤ 10μM |
| Z80021-3-O | A498 (Renal Carcinoma Cells) (cluster #3 Of 5), Other | Other | 3000 | 0.20 | Functional ≤ 10μM |
| Z80025-1-O | ACHN (Renal Adenocarcinoma Cells) (cluster #1 Of 3), Other | Other | 63 | 0.27 | Functional ≤ 10μM |
| Z80035-1-O | B16 (Melanoma Cells) (cluster #1 Of 7), Other | Other | 9 | 0.30 | Functional ≤ 10μM |
| Z80060-1-O | CAPAN-1 (Pancreatic Adenocarcinoma Cells) (cluster #1 Of 1), Other | Other | 390 | 0.24 | Functional ≤ 10μM |
| Z80088-1-O | CHO (Ovarian Cells) (cluster #1 Of 4), Other | Other | 390 | 0.24 | Functional ≤ 10μM |
| Z80134-1-O | EVSA-T (cluster #1 Of 1), Other | Other | 2000 | 0.21 | Functional ≤ 10μM |
| Z80156-2-O | HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other | Other | 5 | 0.31 | Functional ≤ 10μM |
| Z80166-1-O | HT-29 (Colon Adenocarcinoma Cells) (cluster #1 Of 12), Other | Other | 400 | 0.24 | Functional ≤ 10μM |
| Z80186-1-O | K562 (Erythroleukemia Cells) (cluster #1 Of 11), Other | Other | 15 | 0.29 | Functional ≤ 10μM |
| Z80188-1-O | KB 3-1 (Cervical Epithelial Carcinoma Cells) (cluster #1 Of 2), Other | Other | 7 | 0.30 | Functional ≤ 10μM |
| Z80193-2-O | L1210 (Lymphocytic Leukemia Cells) (cluster #2 Of 12), Other | Other | 40 | 0.27 | Functional ≤ 10μM |
| Z80224-1-O | MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other | Other | 60 | 0.27 | Functional ≤ 10μM |
| Z80227-1-O | MCF7-ADR (Breast Carcinoma Cells) (cluster #1 Of 2), Other | Other | 2000 | 0.21 | Functional ≤ 10μM |
| Z80240-1-O | MDA-MB-361 (cluster #1 Of 1), Other | Other | 36 | 0.27 | Functional ≤ 10μM |
| Z80254-1-O | MES-SA (Uterine Sarcoma Cells) (cluster #1 Of 2), Other | Other | 70 | 0.26 | Functional ≤ 10μM |
| Z80255-2-O | MES-SA/DxS (Uterine Sarcoma Cells) (cluster #2 Of 2), Other | Other | 2000 | 0.21 | Functional ≤ 10μM |
| Z80285-2-O | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other | Other | 1 | 0.33 | Functional ≤ 10μM |
| Z80335-2-O | NHDF (cluster #2 Of 2), Other | Other | 404 | 0.24 | Functional ≤ 10μM |
| Z80342-1-O | NSCLC (Non-small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other | Other | 4 | 0.31 | Functional ≤ 10μM |
| Z80354-4-O | OVCAR-3 (Ovarian Adenocarcinoma Cells) (cluster #4 Of 4), Other | Other | 390 | 0.24 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 3 | 0.31 | Functional ≤ 10μM |
| Z80364-1-O | P388/ADR (Lymphoma Cells) (cluster #1 Of 1), Other | Other | 40 | 0.27 | Functional ≤ 10μM |
| Z80390-1-O | PC-3 (Prostate Carcinoma Cells) (cluster #1 Of 10), Other | Other | 440 | 0.23 | Functional ≤ 10μM |
| Z80466-1-O | SF268 (cluster #1 Of 4), Other | Other | 600 | 0.23 | Functional ≤ 10μM |
| Z80485-1-O | SK-MEL-28 (Melanoma Cells) (cluster #1 Of 6), Other | Other | 1600 | 0.21 | Functional ≤ 10μM |
| Z80532-1-O | T-24 (Bladder Carcinoma Cells) (cluster #1 Of 6), Other | Other | 2000 | 0.21 | Functional ≤ 10μM |
| Z80571-1-O | UCLA P-3 (cluster #1 Of 1), Other | Other | 730 | 0.23 | Functional ≤ 10μM |
| Z80585-1-O | WALKER (cluster #1 Of 1), Other | Other | 47 | 0.27 | Functional ≤ 10μM |
| Z80606-1-O | YOSHIDA (Sarcoma Cells) (cluster #1 Of 1), Other | Other | 7 | 0.30 | Functional ≤ 10μM |
| Z80896-1-O | NCI-H69 (Small Cell Lung Carcinoma Cells) (cluster #1 Of 1), Other | Other | 100 | 0.26 | Functional ≤ 10μM |
| Z80957-1-O | HMEC (Microvascular Endothelial Cells) (cluster #1 Of 2), Other | Other | 98 | 0.26 | Functional ≤ 10μM |
| Z81017-1-O | WiDr (Colon Adenocarcinoma Cells) (cluster #1 Of 5), Other | Other | 7000 | 0.19 | Functional ≤ 10μM |
| Z81020-3-O | HepG2 (Hepatoblastoma Cells) (cluster #3 Of 8), Other | Other | 700 | 0.23 | Functional ≤ 10μM |
| Z81024-1-O | NCI-H460 (Non-small Cell Lung Carcinoma) (cluster #1 Of 8), Other | Other | 380 | 0.24 | Functional ≤ 10μM |
| Z81072-1-O | Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other | Other | 83 | 0.26 | Functional ≤ 10μM |
| Z81115-2-O | KB (Squamous Cell Carcinoma) (cluster #2 Of 6), Other | Other | 640 | 0.23 | Functional ≤ 10μM |
| Z81133-1-O | L1210 (1565) (cluster #1 Of 1), Other | Other | 16 | 0.29 | Functional ≤ 10μM |
| Z81159-1-O | Lewis Cell Line (cluster #1 Of 1), Other | Other | 61 | 0.27 | Functional ≤ 10μM |
| Z81227-1-O | M-19 Cell Line (cluster #1 Of 1), Other | Other | 2000 | 0.21 | Functional ≤ 10μM |
| Z81245-1-O | MDA-MB-435 (Breast Carcinoma Cells) (cluster #1 Of 6), Other | Other | 977 | 0.22 | Functional ≤ 10μM |
| Z81247-1-O | HeLa (Cervical Adenocarcinoma Cells) (cluster #1 Of 9), Other | Other | 2960 | 0.20 | Functional ≤ 10μM |
| Z81252-3-O | MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other | Other | 250 | 0.24 | Functional ≤ 10μM |
| Z81331-1-O | SW-620 (Colon Adenocarcinoma Cells) (cluster #1 Of 6), Other | Other | 8600 | 0.19 | Functional ≤ 10μM |
| Z80291-1-O | MRC5 (Embryonic Lung Fibroblast Cells) (cluster #1 Of 3), Other | Other | 880 | 0.22 | ADME/T ≤ 10μM |
| Z80583-1-O | Vero (Kidney Cells) (cluster #1 Of 3), Other | Other | 2500 | 0.21 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 1900 | 0.21 | Binding ≤ 10μM |
| Z80014 | Z80014 | A204 (Rhabdomyosarcoma Cells) | 3000 | 0.20 | Functional ≤ 10μM |
| Z80021 | Z80021 | A498 (Renal Carcinoma Cells) | 3000 | 0.20 | Functional ≤ 10μM |
| Z80025 | Z80025 | ACHN (Renal Adenocarcinoma Cells) | 63 | 0.27 | Functional ≤ 10μM |
| Z80035 | Z80035 | B16 (Melanoma Cells) | 160 | 0.25 | Functional ≤ 10μM |
| Z80060 | Z80060 | CAPAN-1 (Pancreatic Adenocarcinoma Cells) | 3100 | 0.20 | Functional ≤ 10μM |
| Z80088 | Z80088 | CHO (Ovarian Cells) | 294 | 0.24 | Functional ≤ 10μM |
| Z80134 | Z80134 | EVSA-T | 2000 | 0.21 | Functional ≤ 10μM |
| Z81247 | Z81247 | HeLa (Cervical Adenocarcinoma Cells) | 320 | 0.24 | Functional ≤ 10μM |
| Z81020 | Z81020 | HepG2 (Hepatoblastoma Cells) | 700 | 0.23 | Functional ≤ 10μM |
| Z80156 | Z80156 | HL-60 (Promyeloblast Leukemia Cells) | 98 | 0.26 | Functional ≤ 10μM |
| Z80957 | Z80957 | HMEC (Microvascular Endothelial Cells) | 390 | 0.24 | Functional ≤ 10μM |
| Z80166 | Z80166 | HT-29 (Colon Adenocarcinoma Cells) | 357 | 0.24 | Functional ≤ 10μM |
| Z81072 | Z81072 | Jurkat (Acute Leukemic T-cells) | 82.6 | 0.26 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 15 | 0.29 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 2070 | 0.21 | Functional ≤ 10μM |
| Z80188 | Z80188 | KB 3-1 (Cervical Epithelial Carcinoma Cells) | 7 | 0.30 | Functional ≤ 10μM |
| Z81133 | Z81133 | L1210 (1565) | 147 | 0.25 | Functional ≤ 10μM |
| Z80193 | Z80193 | L1210 (Lymphocytic Leukemia Cells) | 0.1 | 0.37 | Functional ≤ 10μM |
| Z50460 | Z50460 | Leishmania Major | 220 | 0.25 | Functional ≤ 10μM |
| Z81159 | Z81159 | Lewis Cell Line | 61 | 0.27 | Functional ≤ 10μM |
| Z81227 | Z81227 | M-19 Cell Line | 2000 | 0.21 | Functional ≤ 10μM |
| Z80224 | Z80224 | MCF7 (Breast Carcinoma Cells) | 2000 | 0.21 | Functional ≤ 10μM |
| Z80227 | Z80227 | MCF7-ADR (Breast Carcinoma Cells) | 2000 | 0.21 | Functional ≤ 10μM |
| Z81252 | Z81252 | MDA-MB-231 (Breast Adenocarcinoma Cells) | 250 | 0.24 | Functional ≤ 10μM |
| Z80240 | Z80240 | MDA-MB-361 | 17 | 0.29 | Functional ≤ 10μM |
| Z81245 | Z81245 | MDA-MB-435 (Breast Carcinoma Cells) | 129 | 0.25 | Functional ≤ 10μM |
| Z80254 | Z80254 | MES-SA (Uterine Sarcoma Cells) | 21 | 0.28 | Functional ≤ 10μM |
| Z80255 | Z80255 | MES-SA/DxS (Uterine Sarcoma Cells) | 14 | 0.29 | Functional ≤ 10μM |
| Z80285 | Z80285 | MOLT-4 (Acute T-lymphoblastic Leukemia Cells) | 0.1 | 0.37 | Functional ≤ 10μM |
| Z81024 | Z81024 | NCI-H460 (Non-small Cell Lung Carcinoma) | 3.5 | 0.31 | Functional ≤ 10μM |
| Z80896 | Z80896 | NCI-H69 (Small Cell Lung Carcinoma Cells) | 100 | 0.26 | Functional ≤ 10μM |
| Z80335 | Z80335 | NHDF | 190 | 0.25 | Functional ≤ 10μM |
| Z80342 | Z80342 | NSCLC (Non-small Cell Lung Carcinoma Cells) | 3.9 | 0.31 | Functional ≤ 10μM |
| Z80354 | Z80354 | OVCAR-3 (Ovarian Adenocarcinoma Cells) | 287 | 0.24 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 3 | 0.31 | Functional ≤ 10μM |
| Z80364 | Z80364 | P388/ADR (Lymphoma Cells) | 106 | 0.26 | Functional ≤ 10μM |
| Z80390 | Z80390 | PC-3 (Prostate Carcinoma Cells) | 440 | 0.23 | Functional ≤ 10μM |
| Z80466 | Z80466 | SF268 | 600 | 0.23 | Functional ≤ 10μM |
| Z80485 | Z80485 | SK-MEL-28 (Melanoma Cells) | 1410 | 0.22 | Functional ≤ 10μM |
| Z81331 | Z81331 | SW-620 (Colon Adenocarcinoma Cells) | 8600 | 0.19 | Functional ≤ 10μM |
| Z80532 | Z80532 | T-24 (Bladder Carcinoma Cells) | 2000 | 0.21 | Functional ≤ 10μM |
| Z80571 | Z80571 | UCLA P-3 | 730 | 0.23 | Functional ≤ 10μM |
| Z80585 | Z80585 | WALKER | 47 | 0.27 | Functional ≤ 10μM |
| Z81017 | Z81017 | WiDr (Colon Adenocarcinoma Cells) | 7000 | 0.19 | Functional ≤ 10μM |
| Z80606 | Z80606 | YOSHIDA (Sarcoma Cells) | 7.4 | 0.30 | Functional ≤ 10μM |
| Z80291 | Z80291 | MRC5 (Embryonic Lung Fibroblast Cells) | 880 | 0.22 | ADME/T ≤ 10μM |
| Z80583 | Z80583 | Vero (Kidney Cells) | 2500 | 0.21 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| EPH-ephrin mediated repulsion of cells | |
| Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l |
