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Compound Detail

CHEMBL5569389

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Cc1cccc(CN(C(=O)C2CCCC2)c2ccc(CC(=O)NCc3ccc(C(C)C)cc3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569389
Phase Preclinical
Structure Type MOL
InChI Key KIQDYNHZDNLJSI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

482.7
MW (Da)
6.70
ALogP
2
HBA
1
HBD
49.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H38N2O2
MW 482.67
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor
CHEMBL2047
 IC50 5.45 5.45 3570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor IC50 = 3570.0 nM 5.45 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