Compound Detail

CHEMBL5286836

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CN(CC[N+](C)(C)C)C(=O)CCc1cc(Cl)c(Oc2ccsc2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl.O=C([O-])C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5286836
Phase	Preclinical
Structure Type	MOL
InChI Key	NIFLYOUKDGRENC-UHFFFAOYSA-M
Parent Compound	CHEMBL5315434
Active Moiety	CHEMBL5315434

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

616.6

MW (Da)

6.57

ALogP

HBA

HBD

53.1

PSA (Å²)

0.24

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 3 meas. best 9.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled bile acid receptor 1 CHEMBL1255150	EC50	9.15	9.15	0.7	2
G-protein coupled bile acid receptor 1 CHEMBL5409	EC50	8.39	8.39	4.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled bile acid receptor 1	EC50	=	0.71	nM	9.15	Inhibition of mouse TGR5	36923921
G-protein coupled bile acid receptor 1	EC50	=	0.71	nM	9.15	Agonist activity at mouse TGR5 receptor expressed in HEK293 cells assessed as ac...	38691888
G-protein coupled bile acid receptor 1	EC50	=	4.1	nM	8.39	Agonist activity at TGR5 receptor in human NCI-H716 cells assessed as activation...	38691888

PubMed	DOI	Target Context	# Activities
38691888	10.1016/j.ejmech.2024.116462	G-protein coupled bile acid receptor 1	2
36923921	10.1021/acsmedchemlett.3c00001	ADMET	1
36923921	10.1021/acsmedchemlett.3c00001	G-protein coupled bile acid receptor 1	1

Data from ChEMBL 36 via Core Engine