Compound Detail

CHEMBL3981041

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CCC(=O)Nc1cc2c(Nc3ccc4c(ccn4S(=O)(=O)c4ccccc4)c3)ncnc2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3981041
Phase	Preclinical
Structure Type	MOL
InChI Key	IYNUCTYYDUIRAG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

501.6

MW (Da)

4.92

ALogP

HBA

HBD

115.2

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	IC50	7.2	7.2	63.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.9	6.9	127.0	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	IC50	6.54	6.54	286.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor tyrosine-protein kinase erbB-4	IC50	=	63.0	nM	7.2	Irreversible inhibition of GST-tagged ERBB4 (unknown origin) (Gly-259 to Gly-690...	27491023
Epidermal growth factor receptor	IC50	=	127.0	nM	6.9	Irreversible inhibition of GST-tagged ERBB1 (unknown origin) (Met-668 to Ala-121...	27491023
Receptor tyrosine-protein kinase erbB-2	IC50	=	286.0	nM	6.54	Irreversible inhibition of GST-tagged ERBB2 (unknown origin) (Ile-675 to Val-125...	27491023

PubMed	DOI	Target Context	# Activities
27491023	10.1021/acs.jmedchem.6b00883	Epidermal growth factor receptor	1
27491023	10.1021/acs.jmedchem.6b00883	Receptor tyrosine-protein kinase erbB-2	1
27491023	10.1021/acs.jmedchem.6b00883	Receptor tyrosine-protein kinase erbB-4	1

Data from ChEMBL 36 via Core Engine