UCSF

ZINC03830387

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 12 No

Popular Name: Carmustine Carmustine

Find On: PubMed — Wikipedia — Google

CAS Numbers: 154-93-8 , [154-93-8]

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) 1.67 2.01 -5.18 1 5 0 62 214.052 5 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 1.53e+00 g/l DrugBank-approved
mechanism Alkylating agent in cancer chemotherapy IBScreen Bioactives
biological_use Antineoplastic agent IBScreen Bioactives IBScreen Bioactives
Therapy antineoplastic, alkylalting agent SMDC Iconix
therap antineoplastic, alkylating agent MicroSource Spectrum
Patent Database Links EP1258248; EP1537858; EP1538164; EP1543839; EP1580188; EP1611879; EP1658844; EP1671624; EP1683523; EP1710256; EP1712220; EP1717247; EP1803810; EP1808173; EP1813609; EP1832605; EP1849480; EP1881000; EP1894559; EP1897441; EP1900742; EP1900823; EP1930023; EP ChEBI
biological_use Used to treat gliomas, glioblastoma multiforme, medulloblastoma and astrocytoma, multiple myeloma and lymphoma (Hodgkin's and non-Hodgkin). IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80019-3-O A-427 (Lung Carcinoma Cells) (cluster #3 Of 4), Other Other 8000 0.59 Functional ≤ 10μM
Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 8200 0.59 Functional ≤ 10μM
Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 9000 0.59 Functional ≤ 10μM
Z80193-7-O L1210 (Lymphocytic Leukemia Cells) (cluster #7 Of 12), Other Other 4500 0.62 Functional ≤ 10μM
Z80224-13-O MCF7 (Breast Carcinoma Cells) (cluster #13 Of 14), Other Other 4500 0.62 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5900 0.61 Functional ≤ 10μM
Z80565-2-O U-87 MG (Glioblastoma Cells) (cluster #2 Of 2), Other Other 1420 0.68 Functional ≤ 10μM
Z80742-3-O C6 (Glioma Cells) (cluster #3 Of 3), Other Other 9300 0.59 Functional ≤ 10μM
Z80876-1-O NCI-H125 (cluster #1 Of 1), Other Other 9000 0.59 Functional ≤ 10μM
Z81184-4-O LOX IMVI (Melanoma Cells) (cluster #4 Of 5), Other Other 7000 0.60 Functional ≤ 10μM
Z81252-6-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #6 Of 11), Other Other 7400 0.60 Functional ≤ 10μM
Z81281-5-O NCI-H23 (Non-small Cell Lung Carcinoma Cells) (cluster #5 Of 5), Other Other 5000 0.62 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80019 Z80019 A-427 (Lung Carcinoma Cells) 8000 0.59 Functional ≤ 10μM
Z80742 Z80742 C6 (Glioma Cells) 9300 0.59 Functional ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 8200 0.59 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 9000 0.59 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 4500 0.62 Functional ≤ 10μM
Z81184 Z81184 LOX IMVI (Melanoma Cells) 7000 0.60 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4500 0.62 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 7400 0.60 Functional ≤ 10μM
Z80876 Z80876 NCI-H125 9000 0.59 Functional ≤ 10μM
Z81281 Z81281 NCI-H23 (Non-small Cell Lung Carcinoma Cells) 5000 0.62 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 5900 0.61 Functional ≤ 10μM
Z80565 Z80565 U-87 MG (Glioblastoma Cells) 1420 0.68 Functional ≤ 10μM

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

No pre-computed analogs available. Try a structural similarity search.