Compound Detail

CHEMBL2435924

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N#CC(NCc1cnccc1-c1ccccc1F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2435924
Phase	Preclinical
Structure Type	MOL
InChI Key	JHROTYQIVZBEAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

453.4

MW (Da)

6.28

ALogP

HBA

HBD

48.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 2 meas. best 7.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	7.46	7.46	35.0	1
G-protein coupled bile acid receptor 1 CHEMBL1255150	EC50	6.82	6.82	150.0	1

Parameter	Value	Units	Species
AUC	55.0	ng.hr.mL-1	Rattus norvegicus
AUC	49.1	ng.hr.mL-1	Rattus norvegicus
CL	1520.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	35.95	nM	Rattus norvegicus
MRT	3.6	hr	Rattus norvegicus
MRT	2.6	hr	Rattus norvegicus
T1/2	2.3	hr	Rattus norvegicus
Tmax	1.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	35.0	nM	7.46	Agonist activity at human TGR5 expressed in HEK293 cells assessed CRE-induced lu...	24007860
G-protein coupled bile acid receptor 1	EC50	=	150.0	nM	6.82	Agonist activity at mouse TGR5 expressed in HEK293 cells assessed CRE-induced lu...	24007860

PubMed	DOI	Target Context	# Activities
24007860	10.1016/j.ejmech.2013.07.050	Rattus norvegicus	8
24007860	10.1016/j.ejmech.2013.07.050	G-protein coupled bile acid receptor 1	4
24007860	10.1016/j.ejmech.2013.07.050	Mus musculus	2

Data from ChEMBL 36 via Core Engine