Compound Detail

CHEMBL2178702

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Cc1cc(C)cc(NC(=O)c2cc(Cl)ccc2O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2178702
Phase	Preclinical
Structure Type	MOL
InChI Key	SDLCCJUNEBAOGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.7

MW (Da)

3.91

ALogP

HBA

HBD

49.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.49

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
P2X purinoceptor 1 CHEMBL2094	IC50	6.49	6.49	323.0	1
ADMET CHEMBL612558	IC50	4.68	4.68	21000.0	1
Transmembrane protease serine 4 CHEMBL2331048	IC50	4.41	4.41	39000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
P2X purinoceptor 1	IC50	=	323.0	nM	6.49	Antagonist activity at non-desensitizing human P2X1 receptor ( P2X2/P2X1 chimera...	32345019
ADMET	IC50	=	21000.0	nM	4.68	Cytotoxicity against mouse macrophage cell line J774.1 (ATCC TIB-67) for 3 days ...	23211970
Transmembrane protease serine 4	IC50	=	39000.0	nM	4.41	Inhibition of N-terminal His6-tagged recombinant TMPRSS4 (unknown origin) fused ...	23414802

PubMed	DOI	Target Context	# Activities
22970937	10.1021/jm3007596	Toxoplasma gondii	2
32345019	10.1021/acs.jmedchem.0c00435	P2X purinoceptor 1	2
23211970	10.1016/j.bmc.2012.10.056	ADMET	1
23211970	10.1016/j.bmc.2012.10.056	Mycobacterium tuberculosis	1
23414802	10.1016/j.bmcl.2013.01.055	Transmembrane protease serine 4	1

Data from ChEMBL 36 via Core Engine