UCSF

ZINC00001115

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 30th, 2005 19 No

Popular Name: Chlorambucil Chlorambucil

Find On: PubMed — Wikipedia — Google

CAS Numbers: 305-03-3 , [305-03-3]

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) 3.47 10.01 -47.87 0 3 -1 43 303.209 9 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 7.73e-02 g/l DrugBank-approved
Therapy antineoplastic, alkylating agent SMDC MicroSource
Patent Database Links EP1439187; EP1537858; EP1538164; EP1552841; EP1574499; EP1579874; EP1580188; EP1584682; EP1611879; EP1616572; EP1649857; EP1683523; EP1688161; EP1717247; EP1793001; EP1803810; EP1815846; EP1815867; EP1829527; EP1829528; EP1849480; EP1881000; EP1894571; EP ChEBI
PUBCHEM_SUBSTANCE_COMMENT NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : C-6853; NCC_SUPPLIER_SAMPLE_COMMENTS : LIGHT TAN POWDER NIH Clinical Collection via PubChem
PUBCHEM_SUBSTANCE_COMMENT SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: C-6853; SUPPLIER_COMMENTS: LIGHT TAN POWDER NIH Clinical Collection via PubChem

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z103203-1-O A375 (cluster #1 Of 3), Other Other 2580 0.41 Functional ≤ 10μM
Z103204-1-O A427 (cluster #1 Of 4), Other Other 9500 0.37 Functional ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 10000 0.37 Functional ≤ 10μM
Z50587-3-O Homo Sapiens (cluster #3 Of 9), Other Other 5800 0.39 Functional ≤ 10μM
Z80035-2-O B16 (Melanoma Cells) (cluster #2 Of 7), Other Other 5100 0.39 Functional ≤ 10μM
Z80089-1-O CHO-AA8 (cluster #1 Of 2), Other Other 36 0.55 Functional ≤ 10μM
Z80113-1-O Daoy (Medulloblastoma Cells) (cluster #1 Of 2), Other Other 1360 0.43 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3000 0.41 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 9000 0.37 Functional ≤ 10μM
Z80224-1-O MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other Other 4500 0.39 Functional ≤ 10μM
Z80231-2-O MCF7S (Breast Carcinoma Cells) (cluster #2 Of 2), Other Other 1700 0.43 Functional ≤ 10μM
Z80244-4-O MDA-MB-468 (Breast Adenocarcinoma) (cluster #4 Of 7), Other Other 790 0.45 Functional ≤ 10μM
Z80285-2-O MOLT-4 (Acute T-lymphoblastic Leukemia Cells) (cluster #2 Of 4), Other Other 6300 0.38 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 7500 0.38 Functional ≤ 10μM
Z80578-1-O UV4 (cluster #1 Of 1), Other Other 600 0.46 Functional ≤ 10μM
Z80768-1-O CH1 (Ovarian Carcinoma Cells) (cluster #1 Of 1), Other Other 7900 0.38 Functional ≤ 10μM
Z81017-5-O WiDr (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 7130 0.38 Functional ≤ 10μM
Z81235-1-O M4Beu Cell Line (cluster #1 Of 1), Other Other 5100 0.39 Functional ≤ 10μM
Z80362-2-O P388 (Lymphoma Cells) (cluster #2 Of 2), Other Other 6750 0.38 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 2580 0.41 Functional ≤ 10μM
Z103204 Z103204 A427 9500 0.37 Functional ≤ 10μM
Z80035 Z80035 B16 (Melanoma Cells) 5100 0.39 Functional ≤ 10μM
Z80768 Z80768 CH1 (Ovarian Carcinoma Cells) 3300 0.40 Functional ≤ 10μM
Z80089 Z80089 CHO-AA8 36 0.55 Functional ≤ 10μM
Z80113 Z80113 Daoy (Medulloblastoma Cells) 1360 0.43 Functional ≤ 10μM
Z50587 Z50587 Homo Sapiens 2400 0.41 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3000 0.41 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 9000 0.37 Functional ≤ 10μM
Z81235 Z81235 M4Beu Cell Line 5100 0.39 Functional ≤ 10μM
Z80224 Z80224 MCF7 (Breast Carcinoma Cells) 4500 0.39 Functional ≤ 10μM
Z80231 Z80231 MCF7S (Breast Carcinoma Cells) 1700 0.43 Functional ≤ 10μM
Z80244 Z80244 MDA-MB-468 (Breast Adenocarcinoma) 650 0.46 Functional ≤ 10μM
Z80285 Z80285 MOLT-4 (Acute T-lymphoblastic Leukemia Cells) 6300 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 6750 0.38 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 10000 0.37 Functional ≤ 10μM
Z80578 Z80578 UV4 1200 0.44 Functional ≤ 10μM
Z81017 Z81017 WiDr (Colon Adenocarcinoma Cells) 7130 0.38 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 6750 0.38 ADME/T ≤ 10μM

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

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