Compound Detail

CHEMBL378144

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C#CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL378144
Phase	Preclinical
Structure Type	MOL
InChI Key	OMYOVWAUIIJSPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

368.2

MW (Da)

3.10

ALogP

HBA

HBD

79.8

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	9.22	8.52	0.6	2
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	8.62	8.62	2.4	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	7.89	7.89	13.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	0.6	nM	9.22	Inhibition of erbB1 fusion protein expressed in baculovirus by ELISA	16480284
Receptor tyrosine-protein kinase erbB-2	IC50	=	2.4	nM	8.62	Inhibition of erbB2 fusion protein expressed in baculovirus by ELISA	16480284
Receptor tyrosine-protein kinase erbB-4	IC50	=	13.0	nM	7.89	Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA	16480284
Epidermal growth factor receptor	IC50	=	15.0	nM	7.82	Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells	16480284

PubMed	DOI	Target Context	# Activities
16480284	10.1021/jm050936o	Epidermal growth factor receptor	2
16480284	10.1021/jm050936o	Receptor tyrosine-protein kinase erbB-2	1
16480284	10.1021/jm050936o	Receptor tyrosine-protein kinase erbB-4	1

Data from ChEMBL 36 via Core Engine