Compound Detail

CHEMBL3911886

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CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C1n1nncc1-c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3911886
Phase	Preclinical
Structure Type	MOL
InChI Key	CCTAXCDYRZFLMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

371.4

MW (Da)

3.63

ALogP

HBA

HBD

74.1

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.6	5.4667	2500.0	6

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2500.0	nM	5.6	Cytotoxicity against human HCT116 cells assessed as decrease in cell viability a...	-
NON-PROTEIN TARGET	IC50	=	2550.0	nM	5.59	Cytotoxicity against human HL60 cells assessed as decrease in cell viability aft...	-
NON-PROTEIN TARGET	IC50	=	2800.0	nM	5.55	Cytotoxicity against human SF295 cells assessed as decrease in cell viability af...	-
NON-PROTEIN TARGET	IC50	=	3070.0	nM	5.51	Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte...	-
NON-PROTEIN TARGET	IC50	=	3710.0	nM	5.43	Cytotoxicity against human MDA-MB-435 cells assessed as decrease in cell viabili...	-
NON-PROTEIN TARGET	IC50	=	7570.0	nM	5.12	Cytotoxicity against human PBMC assessed as decrease in cell viability after 72 ...	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C6MD00216A	NON-PROTEIN TARGET	7

Data from ChEMBL 36 via Core Engine