Compound Detail

CHEMBL273086

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL273086
Phase	Preclinical
Structure Type	MOL
InChI Key	GRQROVWZGGDYSW-IFJDUOSNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.6

MW (Da)

4.57

ALogP

HBA

HBD

66.8

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

EC50 2 meas. best 5.36

Ki 2 meas. best 4.36

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	5.36	5.335	4390.0	2
Clostridioides difficile CHEMBL614965	Ki	4.36	4.36	44000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	4390.0	nM	5.36	Agonist activity at human TGR5 expressed in CHO cells by luciferase assay	18307294
G-protein coupled bile acid receptor 1	EC50	=	4850.0	nM	5.31	Agonist activity at recombinant human TGR5 expressed in CHO cells assessed as in...	31268316
Clostridioides difficile	Ki	=	44000.0	nM	4.36	Competitive inhibition of taurocholate-induced spore germination in Clostridium ...	28402634

PubMed	DOI	Target Context	# Activities
28402634	10.1021/acs.jmedchem.7b00295	Clostridioides difficile	4
18307294	10.1021/jm7015864	G-protein coupled bile acid receptor 1	2
31268316	10.1021/acs.jmedchem.9b00770	G-protein coupled bile acid receptor 1	2

Data from ChEMBL 36 via Core Engine