UCSF

ZINC27757740

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
February 20th, 2009 15 No

Popular Name: 3-(2-chloroethyl)-1-(3,4-dimethylphenyl)urea 3-(2-chloroethyl)-1-(3,4-dimethy…

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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) 2.88 4.75 -14.02 2 3 0 41 226.707 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z80088-3-O CHO (Ovarian Cells) (cluster #3 Of 4), Other Other 8700 0.47 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 5400 0.49 Functional ≤ 10μM
Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 3500 0.51 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 3800 0.51 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3500 0.51 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 4200 0.50 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 7200 0.48 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 8700 0.47 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 5400 0.49 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 3500 0.51 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 3800 0.51 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 3500 0.51 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 7200 0.48 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 4200 0.50 Functional ≤ 10μM

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

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