Compound Detail

CHEMBL4638144

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COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](NC(=O)OCc1ccccc1)c1nnc(C)n1-2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4638144
Phase	Preclinical
Structure Type	MOL
InChI Key	GWCVVMLABUZZCV-DEOSSOPVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

487.9

MW (Da)

5.01

ALogP

HBA

HBD

90.6

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PBMC CHEMBL613107	IC50	7.3	6.9	50.1	2
Blood CHEMBL613416	IC50	6.7	6.25	199.5	2
MV4-11 CHEMBL613835	IC50	6.7	6.7	199.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PBMC	IC50	=	50.12	nM	7.3	Antiinflammatory activity in human PBMC assessed as reduction in LPS-induced MCP...	32787145
Blood	IC50	=	199.53	nM	6.7	Antiinflammatory activity in human whole blood assessed as reduction in LPS-indu...	32787145
MV4-11	IC50	=	199.53	nM	6.7	Growth inhibition of human MV4-11 cells incubated for 72 hrs by Cell-titre glo a...	32787145
PBMC	IC50	=	316.23	nM	6.5	Antiinflammatory activity in human PBMC assessed as reduction in LPS-induced IL-...	32787145
Blood	IC50	=	1584.89	nM	5.8	Antiinflammatory activity in human whole blood assessed as reduction in LPS-indu...	32787145

PubMed	DOI	Target Context	# Activities
32787145	10.1021/acs.jmedchem.0c00566	PBMC	2
32787145	10.1021/acs.jmedchem.0c00566	Blood	2
32787145	10.1021/acs.jmedchem.0c00566	MV4-11	1

Data from ChEMBL 36 via Core Engine