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Compound Detail

CHEMBL4553281

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CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(COc2ccc(CO)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4553281
Phase Preclinical
Structure Type MOL
InChI Key HUQIHQCXSDSJOM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

498.4
MW (Da)
7.42
ALogP
5
HBA
1
HBD
64.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25Cl2NO4
MW 498.41
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.58

Activity Summary

EC50 1 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 EC50 6.13 6.13 740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor EC50 = 740.0 nM 6.13 Transactivation of human FXR (unknown origin) expressed in HepG2 cells co-expres... 30996771

Literature References

PubMed DOI Target Context # Activities
30996771 10.1021/acsmedchemlett.8b00423 Bile acid receptor 3
30996771 10.1021/acsmedchemlett.8b00423 G-protein coupled bile acid receptor 1 1

Data from ChEMBL 36 via Core Engine