Compound Detail

CHEMBL136511

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C=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL136511
Phase	Preclinical
Structure Type	MOL
InChI Key	XDSBIBMMFWAPMJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

405.3

MW (Da)

4.02

ALogP

HBA

HBD

84.0

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.85	8.7567	1.4	3
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	8.7	8.7	2.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.4	nM	8.85	Inhibition of phosphorylation of a polyglutamic acid/tyrosine random copolymer b...	11462982
Epidermal growth factor receptor	IC50	=	1.413	nM	8.85	Inhibition of human recombinant EGFR	19170633
Proto-oncogene tyrosine-protein kinase Src	IC50	=	2.0	nM	8.7	Inhibition of chicken c-Src S345C mutant (251 to 533 residues) expressed in Esch...	27996267
Epidermal growth factor receptor	IC50	=	2.7	nM	8.57	Inhibition of autophosphorylation of EGFR in A431 cells	11462982

PubMed	DOI	Target Context	# Activities
11462982	10.1021/jm000372i	Epidermal growth factor receptor	3
27996267	10.1021/acs.jmedchem.6b00788	Proto-oncogene tyrosine-protein kinase Src	2
19170633	10.1021/jm800829v	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine