Compound Detail

CHEMBL3915216

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COc1ccc(NC(=O)C(=O)c2cn(Cc3ccccc3C#N)c3ccccc23)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3915216
Phase	Preclinical
Structure Type	MOL
InChI Key	RPJOOLIGHHPQMD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.4

MW (Da)

4.39

ALogP

HBA

HBD

84.1

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.03	5.4813	928.0	8

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	928.0	nM	6.03	Cytotoxicity against human HONE1 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	1911.0	nM	5.72	Cytotoxicity against human HA22T cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	2250.0	nM	5.65	Cytotoxicity against human HR cells assessed as reduction in cell growth after 7...	-
NON-PROTEIN TARGET	IC50	=	4771.0	nM	5.32	Cytotoxicity against human HepG2 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	4850.0	nM	5.31	Cytotoxicity against human NUGC3 cells assessed as reduction in cell growth afte...	-
NON-PROTEIN TARGET	IC50	=	5179.0	nM	5.29	Cytotoxicity against human MCF7 cells assessed as reduction in cell growth after...	-
NON-PROTEIN TARGET	IC50	=	5291.0	nM	5.28	Cytotoxicity against human MCF7/ADR cells assessed as reduction in cell growth a...	-
NON-PROTEIN TARGET	IC50	=	5650.0	nM	5.25	Cytotoxicity against human DLD1 cells assessed as reduction in cell growth after...	-

Data from ChEMBL 36 via Core Engine