Compound Detail

CHEMBL414631

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COCOC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL414631
Phase	Preclinical
Structure Type	MOL
InChI Key	HXKRMSOKTIQJRY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

451.3

MW (Da)

4.13

ALogP

HBA

HBD

96.3

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
A-431 CHEMBL614069	IC50	6.77	6.77	170.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.64	6.64	230.0	1
SW-620 CHEMBL612262	IC50	6.64	6.64	230.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.48	6.48	330.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.42	6.42	380.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
A-431	IC50	=	170.0	nM	6.77	Concentration required to inhibit growth of human carcinoma epidermoid (A431) ce...	12502359
NON-PROTEIN TARGET	IC50	=	230.0	nM	6.64	Concentration required to inhibit growth of human carcinoma breast (SKBR3) cell ...	12502359
SW-620	IC50	=	230.0	nM	6.64	Concentration required to inhibit growth of human carcinoma colon (SW620) cell l...	12502359
Epidermal growth factor receptor	IC50	=	330.0	nM	6.48	Inhibition of autophosphorylation of cytoplasmic domain of epidermal growth fact...	12502359
Receptor tyrosine-protein kinase erbB-2	IC50	=	380.0	nM	6.42	Concentration required to inhibit autophosphorylation of cytoplasmic domain of h...	12502359

PubMed	DOI	Target Context	# Activities
12502359	10.1021/jm020241c	Epidermal growth factor receptor	1
12502359	10.1021/jm020241c	Receptor tyrosine-protein kinase erbB-2	1
12502359	10.1021/jm020241c	A-431	1
12502359	10.1021/jm020241c	NON-PROTEIN TARGET	1
12502359	10.1021/jm020241c	SW-620	1

Data from ChEMBL 36 via Core Engine