Compound Detail

CHEMBL1684754

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COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(C)=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1684754
Phase	Preclinical
Structure Type	MOL
InChI Key	YUTPRLHWKSXVGY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.4

MW (Da)

4.55

ALogP

HBA

HBD

41.9

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 5.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HEp-2 CHEMBL614735	IC50	5.43	5.43	3730.0	1
PC-3 CHEMBL390	IC50	5.31	5.31	4930.0	1
IMR-32 CHEMBL614585	IC50	5.3	5.3	4990.0	1
OVCAR CHEMBL614212	IC50	5.17	5.17	6710.0	1
Xanthine dehydrogenase/oxidase CHEMBL3649	IC50	4.36	4.36	43500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HEp-2	IC50	=	3730.0	nM	5.43	Cytotoxicity against Homo sapiens (human) Hep2 cells after 48 hr by SRB assay	-
PC-3	IC50	=	4930.0	nM	5.31	Cytotoxicity against Homo sapiens (human) PC3 cells after 48 hr by SRB assay	-
IMR-32	IC50	=	4990.0	nM	5.3	Cytotoxicity against Homo sapiens (human) IMR32 cells after 48 hr by SRB assay	-
OVCAR	IC50	=	6710.0	nM	5.17	Cytotoxicity against Homo sapiens (human) OVCAR cells after 48 hr by SRB assay	-
Xanthine dehydrogenase/oxidase	IC50	=	43500.0	nM	4.36	Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid producti...	21353569

PubMed	DOI	Target Context	# Activities
21353569	10.1016/j.bmc.2011.01.058	Xanthine dehydrogenase/oxidase	1
-	10.1007/s00044-011-9824-9	HEp-2	1
-	10.1007/s00044-011-9824-9	IMR-32	1
-	10.1007/s00044-011-9824-9	OVCAR	1
-	10.1007/s00044-011-9824-9	PC-3	1

Data from ChEMBL 36 via Core Engine