Compound Detail

CHEMBL3245030

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CCOC(=O)C(=O)Nc1cc(C(F)(F)F)cc(NC(=O)C(=O)OCC)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3245030
Phase	Preclinical
Structure Type	MOL
InChI Key	KFGFHWFCZFBTOQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

410.7

MW (Da)

2.36

ALogP

HBA

HBD

110.8

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 35 CHEMBL2390813	EC50	7.2	7.2	63.7	1
G-protein coupled receptor 35 CHEMBL1293267	EC50	7.12	7.12	76.0	1
Unchecked CHEMBL612545	EC50	7.11	7.11	77.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 35	EC50	=	63.7	nM	7.2	Agonist activity at mouse GPR35 expressed in HEK293 cells co-expressing Galpha16...	37976806
G-protein coupled receptor 35	EC50	=	76.0	nM	7.12	Agonist activity at human GPR35 expressed in HEK293 cells co-expressing Galpha16...	37976806
Unchecked	EC50	=	77.8	nM	7.11	Agonist activity at rat GPR35 expressed in HEK293 cells co-expressing Galpha16 a...	37976806

PubMed	DOI	Target Context	# Activities
37976806	10.1016/j.bmc.2023.117511	Mus musculus	15
37976806	10.1016/j.bmc.2023.117511	G-protein coupled receptor 35	4
102796	10.1021/jm00207a016	Rattus norvegicus	3
37976806	10.1016/j.bmc.2023.117511	Unchecked	2
37976806	10.1016/j.bmc.2023.117511	ADMET	2

Data from ChEMBL 36 via Core Engine