General Information of the Compound
Compound ID
CP0089615
Compound Name
3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
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Synonyms
(E)-3-(2-chloro-4-((3-(2,6-dichlorophenyl)-5-isopropylisoxazol-4-yl)methoxy)styryl)benzoic acid
1089660-72-9
278779-30-9
3-[(E)-2-(2-Chloro-4-{[3-(2,6-Dichlorophenyl)-5-(1-Methylethyl)isoxazol-4-Yl]methoxy}phenyl)ethenyl]benzoic Acid
Benzoic acid, 3-(2-(2-chloro-4-((3-(2,6-dichlorophenyl)-5-(1-methylethyl)-4-isoxazolyl)methoxy)phenyl)ethenyl)-
CHEBI:79997
CHEMBL318457
GW 4064
GW-4064
GW-4064X
GW4064
SR225WUZ0H
UNII-SR225WUZ0H
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Structure
Formula
C28H22Cl3NO4
Molecular Weight
542.846
Canonical SMILES
CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(O)=O)c(Cl)c1)-c1c(Cl)cccc1Cl
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InChI
InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
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InChIKey
BYTNEISLBIENSA-MDZDMXLPSA-N
CAS
278779-30-9
Physicochemical Property
logP
8.8728
Rotatable Bonds
8
Heavy Atom Count
36
Polar Areas
72.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
36

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9893571
SID: 123055315
ChEMBL ID
CHEMBL318457
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01286, Bile acid receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293
 Cell Line Info 
Homo sapiens (Human)  5
1
EC50 = 12 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 26 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
EC50 = 30 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
EC50 = 35 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
EC50 = 70 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000148 Huh-7
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 13.2 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000063 Hep-G2
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 20 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
EC50 = 65 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  5
1
EC50 = 90 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
EC50 = 95 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
3
EC50 = 231.5 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
4
EC50 = 260 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
5
EC50 = 550 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
EC50 = 400 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000017 HeLa
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 510 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Activity = 64 nM
2 EC50 = 15 nM
3 EC50 = 20 nM
4 EC50 = 26.73 nM
5 EC50 = 30 nM
6 EC50 = 37 nM
7 EC50 = 45 nM
8 EC50 = 59 nM
9 EC50 = 65 nM
10 EC50 = 70 nM
11 EC50 = 220 nM
12 EC50 = 317 nM
13 EC50 = 373 nM
14 EC50 = 753 nM
15 EC50 = 900 nM
16 IC50 = 19.8 nM
17 IC50 = 64 nM
18 IC50 = 112 nM
Protein ID: PT02378, Vitamin D3 receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 > 10000 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( GW4064 )
Drug Name GW4064
Indication
Hepatic fibrosis
Preclinical