UCSF

ZINC01699664

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 8th, 2004 15 No

Popular Name: 1-(2-Chloroethyl)-3-(4-ethylphenyl)urea; 1-(2-Chloroethyl)-3-(p-ethylphenyl)urea; LS-159392; Urea, 1-(2-chloroethyl)-3-(p-ethylphenyl)- 1-(2-Chloroethyl)-3-(4-ethylphen…

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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) 2.97 -2.01 -10.08 2 3 0 41 226.707 4 ↓

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 6400 0.48 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 6400 0.48 Functional ≤ 10μM
Z80186-11-O K562 (Erythroleukemia Cells) (cluster #11 Of 11), Other Other 2500 0.52 Functional ≤ 10μM
Z80193-10-O L1210 (Lymphocytic Leukemia Cells) (cluster #10 Of 12), Other Other 2700 0.52 Functional ≤ 10μM
Z80211-2-O LoVo (Colon Adenocarcinoma Cells) (cluster #2 Of 5), Other Other 3200 0.51 Functional ≤ 10μM
Z80362-3-O P388 (Lymphoma Cells) (cluster #3 Of 8), Other Other 5200 0.49 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 5000 0.49 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z80088 Z80088 CHO (Ovarian Cells) 6400 0.48 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 6400 0.48 Functional ≤ 10μM
Z80186 Z80186 K562 (Erythroleukemia Cells) 2500 0.52 Functional ≤ 10μM
Z80193 Z80193 L1210 (Lymphocytic Leukemia Cells) 2700 0.52 Functional ≤ 10μM
Z80211 Z80211 LoVo (Colon Adenocarcinoma Cells) 3200 0.51 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 5000 0.49 Functional ≤ 10μM
Z80362 Z80362 P388 (Lymphoma Cells) 5200 0.49 Functional ≤ 10μM

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