Compound Detail

CHEMBL566635

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Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(NC(=O)CCN)cc3)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL566635
Phase	Preclinical
Structure Type	MOL
InChI Key	BYRBUVTUGSOTSC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

483.4

MW (Da)

4.33

ALogP

HBA

HBD

114.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.33	8.33	4.7	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	7.75	7.75	18.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	7.58	7.58	26.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.47	7.47	34.0	1
Unchecked CHEMBL612545	IC50	6.98	6.98	104.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.78	6.78	165.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	6.62	6.62	239.0	1
K562 CHEMBL385	IC50	6.46	6.46	350.0	1
Jurkat CHEMBL397	IC50	5.44	5.44	3600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	4.7	nM	8.33	Inhibition of human recombinant Abl	19889540
Proto-oncogene tyrosine-protein kinase Src	IC50	=	18.0	nM	7.75	Inhibition of human recombinant Src	19889540
Platelet-derived growth factor receptor	IC50	=	26.0	nM	7.58	Inhibition of human recombinant PDGFR	19889540
Mitogen-activated protein kinase 14	IC50	=	34.0	nM	7.47	Inhibition of human recombinant P38alpha	19889540
Unchecked	IC50	=	104.0	nM	6.98	Inhibition of human recombinant VEGFR	19889540
NON-PROTEIN TARGET	IC50	=	165.0	nM	6.78	Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar...	19889540
Mast/stem cell growth factor receptor Kit	IC50	=	239.0	nM	6.62	Inhibition of human recombinant C-Kit	19889540
K562	IC50	=	350.0	nM	6.46	Cytotoxicity against Philadelphia chromosome positive human K562 cells by Alamar...	19889540
Jurkat	IC50	=	3600.0	nM	5.44	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	6
19889540	10.1016/j.bmcl.2009.10.085	NON-PROTEIN TARGET	4
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