UCSF

ZINC00057249

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 20 Yes

Popular Name: Chloropyramine hydrochloride Chloropyramine hydrochloride

Find On: PubMed — Wikipedia — Google

CAS Numbers: 6170-42-9 , 6170-42-9, 59-32-5 (base) , 69-09-0 , [6170-42-9]

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) 3.25 11.47 -97.01 2 3 2 22 291.826 6 ↓
Hi High (pH 8-9.5) 3.25 8.71 -4.35 0 3 0 19 289.81 6 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 4.41e-01 g/l DrugBank-approved
Indications allergic conditions, bronchial asthma KeyOrganics Bioactives
Indications antihistamine KeyOrganics Bioactives

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 1000 0.42 Functional ≤ 10μM
Z80166-4-O HT-29 (Colon Adenocarcinoma Cells) (cluster #4 Of 12), Other Other 1000 0.42 Functional ≤ 10μM
Z80712-2-O T47D (Breast Carcinoma Cells) (cluster #2 Of 7), Other Other 1000 0.42 Functional ≤ 10μM
Z81252-3-O MDA-MB-231 (Breast Adenocarcinoma Cells) (cluster #3 Of 11), Other Other 1000 0.42 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z103203 Z103203 A375 1000 0.42 Functional ≤ 10μM
Z80166 Z80166 HT-29 (Colon Adenocarcinoma Cells) 1000 0.42 Functional ≤ 10μM
Z81252 Z81252 MDA-MB-231 (Breast Adenocarcinoma Cells) 1000 0.42 Functional ≤ 10μM
Z80712 Z80712 T47D (Breast Carcinoma Cells) 1000 0.42 Functional ≤ 10μM

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