Compound Detail

CHEMBL270067

ISOLITHOCHOLIC ACID

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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL270067
Name	ISOLITHOCHOLIC ACID
Phase	Preclinical
Structure Type	MOL
InChI Key	SMEROWZSTRWXGI-WFVDQZAMSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.6

MW (Da)

5.51

ALogP

HBA

HBD

57.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 2 meas. best 7.57

Ki 1 meas. best 7.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aldo-keto reductase family 1 member B10 CHEMBL5983	Ki	7.82	7.82	15.0	1
Aldo-keto reductase family 1 member B10 CHEMBL5983	IC50	7.57	7.57	27.0	1
Aldo-keto reductase family 1 member B1 CHEMBL1900	IC50	5.16	5.16	6900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aldo-keto reductase family 1 member B10	Ki	=	15.0	nM	7.82	Inhibition of reductase activity of N-terminal 6His-tagged human AKR1B10 express...	21561086
Aldo-keto reductase family 1 member B10	IC50	=	27.0	nM	7.57	Inhibition of recombinant human intestinal N-terminal 6-His-tagged AKR1B10 expre...	28976752
Aldo-keto reductase family 1 member B1	IC50	=	6900.0	nM	5.16	Inhibition of recombinant human AKR1B1 using pyridine-3-aldehyde as substrate by...	28976752

PubMed	DOI	Target Context	# Activities
21561086	10.1021/np200118q	Aldo-keto reductase family 1 member B10	1
28976752	10.1021/acs.jmedchem.7b00830	Aldo-keto reductase family 1 member B10	1
28976752	10.1021/acs.jmedchem.7b00830	Aldo-keto reductase family 1 member B1	1

Data from ChEMBL 36 via Core Engine