Compound Detail

CHEMBL111339

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Cc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL111339
Phase	Preclinical
Structure Type	MOL
InChI Key	ZLNBJDSAGVBJSP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

411.3

MW (Da)

5.35

ALogP

HBA

HBD

59.8

PSA (Å²)

0.49

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	7.52	7.52	30.0	1
MEG-01 CHEMBL2366084	IC50	7.46	7.46	35.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.3	7.3	50.0	1
K562 CHEMBL385	IC50	7.26	7.26	55.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.32	6.32	480.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.31	6.31	488.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.31	6.31	492.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	6.3	6.3	500.0	1
Unchecked CHEMBL612545	IC50	6.26	6.26	546.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.1	6.1	790.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.04	6.04	910.0	1
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	5.92	5.92	1200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	30.0	nM	7.52	Inhibition of human recombinant Abl	19889540
MEG-01	IC50	=	35.0	nM	7.46	Cytotoxicity against Philadelphia chromosome positive human MEG01 cells by Alama...	19889540
Proto-oncogene tyrosine-protein kinase Src	IC50	=	50.0	nM	7.3	Inhibition of avian c-Src tyrosine kinase	9703473
K562	IC50	=	55.0	nM	7.26	Cytotoxicity against Philadelphia chromosome positive human K562 cells by Alamar...	19889540
Epidermal growth factor receptor	IC50	=	480.0	nM	6.32	Inhibitory concentration was evaluated against epidermal growth factor receptor ...	9703473
Proto-oncogene tyrosine-protein kinase Src	IC50	=	492.0	nM	6.31	Inhibition of human recombinant Src	19889540
Mitogen-activated protein kinase 14	IC50	=	488.0	nM	6.31	Inhibition of human recombinant P38alpha	19889540
Platelet-derived growth factor receptor	IC50	=	500.0	nM	6.3	Inhibition of human recombinant PDGFR	19889540
Unchecked	IC50	=	546.0	nM	6.26	Inhibition of human recombinant VEGFR	19889540
NON-PROTEIN TARGET	IC50	=	790.0	nM	6.1	Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar...	19889540
Fibroblast growth factor receptor 1	IC50	=	910.0	nM	6.04	Inhibitory concentration evaluated against fibroblast growth factor receptor 1.	9703473
Platelet-derived growth factor receptor beta	IC50	=	1200.0	nM	5.92	Inhibitory concentration was evaluated against Platelet-derived growth factor re...	9703473

PubMed	DOI	Target Context	# Activities
19889540	10.1016/j.bmcl.2009.10.085	Unchecked	5
19889540	10.1016/j.bmcl.2009.10.085	NON-PROTEIN TARGET	4
9703473	10.1021/jm9802259	Platelet-derived growth factor receptor beta	1
9703473	10.1021/jm9802259	Fibroblast growth factor receptor 1	1
9703473	10.1021/jm9802259	Proto-oncogene tyrosine-protein kinase Src	1
9703473	10.1021/jm9802259	Epidermal growth factor receptor	1
19889540	10.1016/j.bmcl.2009.10.085	MEG-01	1
19889540	10.1016/j.bmcl.2009.10.085	K562	1
19889540	10.1016/j.bmcl.2009.10.085	Mast/stem cell growth factor receptor Kit	1
19889540	10.1016/j.bmcl.2009.10.085	Proto-oncogene tyrosine-protein kinase Src	1
19889540	10.1016/j.bmcl.2009.10.085	Platelet-derived growth factor receptor	1
19889540	10.1016/j.bmcl.2009.10.085	Mitogen-activated protein kinase 14	1
19889540	10.1016/j.bmcl.2009.10.085	Tyrosine-protein kinase ABL1	1
19889540	10.1016/j.bmcl.2009.10.085	Jurkat	1

Data from ChEMBL 36 via Core Engine