Compound Detail

CHEMBL321193

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(O)c3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL321193
Phase	Preclinical
Structure Type	MOL
InChI Key	YLOVBNCIDYKIDW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.3

MW (Da)

4.75

ALogP

HBA

HBD

80.0

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.59

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.59	8.59	2.6	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	7.7	7.7	20.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.46	7.46	35.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.37	7.37	43.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	7.12	7.12	76.0	1
Epidermal growth factor receptor CHEMBL203	IC50	6.82	6.82	150.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	6.75	6.75	180.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.73	6.73	187.0	1
Platelet-derived growth factor receptor beta CHEMBL2749	IC50	6.39	6.39	410.0	1
Unchecked CHEMBL612545	IC50	6.28	6.28	522.0	1
Jurkat CHEMBL397	IC50	5.3	5.3	5000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	2.6	nM	8.59	Inhibition of human recombinant Abl	19889540
Proto-oncogene tyrosine-protein kinase Src	IC50	=	20.0	nM	7.7	Inhibition of avian c-Src tyrosine kinase	9703473
NON-PROTEIN TARGET	IC50	=	35.0	nM	7.46	Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar...	19889540
Proto-oncogene tyrosine-protein kinase Src	IC50	=	43.0	nM	7.37	Inhibition of human recombinant Src	19889540
Platelet-derived growth factor receptor	IC50	=	76.0	nM	7.12	Inhibition of human recombinant PDGFR	19889540
Epidermal growth factor receptor	IC50	=	150.0	nM	6.82	Inhibitory concentration was evaluated against epidermal growth factor receptor ...	9703473
Fibroblast growth factor receptor 1	IC50	=	180.0	nM	6.75	Inhibitory concentration evaluated against fibroblast growth factor receptor 1.	9703473
Mitogen-activated protein kinase 14	IC50	=	187.0	nM	6.73	Inhibition of human recombinant P38alpha	19889540
Platelet-derived growth factor receptor beta	IC50	=	410.0	nM	6.39	Inhibitory concentration was evaluated against Platelet-derived growth factor re...	9703473
Unchecked	IC50	=	522.0	nM	6.28	Inhibition of human recombinant VEGFR	19889540
Jurkat	IC50	=	5000.0	nM	5.3	Cytotoxicity against Philadelphia chromosome negative human Jurkat cells by Alam...	19889540

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