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Compound Detail

CHEMBL5567095

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Cc1ccc(CNC(=O)Cc2ccc(N(Cc3cccc(C)c3)C(=O)C3CCCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567095
Phase Preclinical
Structure Type MOL
InChI Key NUMACGXJWZBHGB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
5.89
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34N2O2
MW 454.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 IC50 5.29 5.29 5170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor IC50 = 5170.0 nM 5.29 Antagonist activity against human FXR transfected in HEK293T cells co-transfecte... 38043493

Literature References

PubMed DOI Target Context # Activities
38043493 10.1016/j.ejmech.2023.115992 Bile acid receptor 2

Data from ChEMBL 36 via Core Engine