Compound Detail

CHEMBL2181239

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O=C(c1cnccc1Oc1cc(Cl)ccc1Cl)N1CCN(C2CC2)c2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2181239
Phase	Preclinical
Structure Type	MOL
InChI Key	GVSOSQXVSIDDOZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.3

MW (Da)

5.81

ALogP

HBA

HBD

45.7

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	8.82	8.685	1.5	2
G-protein coupled bile acid receptor 1 CHEMBL1255150	EC50	8.49	8.12	3.2	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	1.5	nM	8.82	Agonist activity at human TGR5 expressed in HEK293 cells incubated for 5.5 hrs b...	23148522
G-protein coupled bile acid receptor 1	EC50	=	2.8	nM	8.55	Agonist activity at human TGR5 transfected in HEK293T cells assessed intracellul...	33440321
G-protein coupled bile acid receptor 1	EC50	=	3.2	nM	8.49	Agonist activity at mouse TGR5 transfected in HEK293T cells assessed intracellul...	33440321
G-protein coupled bile acid receptor 1	EC50	=	18.0	nM	7.75	Agonist activity at mouse TGR5 expressed in HEK293 cells incubated for 5.5 hrs b...	23148522

PubMed	DOI	Target Context	# Activities
25710631	10.1021/jm500829b	ADMET	5
23148522	10.1021/jm301071h	G-protein coupled bile acid receptor 1	2
25710631	10.1021/jm500829b	Mus musculus	2
33440321	10.1016/j.bmc.2020.115972	G-protein coupled bile acid receptor 1	2
32682201	10.1016/j.ejmech.2020.112619	Mus musculus	2
32682201	10.1016/j.ejmech.2020.112619	ADMET	2
36029562	10.1016/j.ejmech.2022.114697	Unchecked	2
23148522	10.1021/jm301071h	Bile acid receptor	1

Data from ChEMBL 36 via Core Engine