Compound Detail

CHEMBL565801

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CC(=O)Nc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL565801
Phase	Preclinical
Structure Type	MOL
InChI Key	XCIWPOBMQAYXJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.3

MW (Da)

5.00

ALogP

HBA

HBD

88.9

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	8.3	8.3	5.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.46	7.46	35.0	1
Unchecked CHEMBL612545	IC50	7.23	7.23	59.0	1
Platelet-derived growth factor receptor CHEMBL2095189	IC50	7.01	7.01	98.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	6.82	6.82	150.0	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.6	6.6	251.0	1
Jurkat CHEMBL397	IC50	5.34	5.34	4600.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	IC50	=	5.0	nM	8.3	Inhibition of human recombinant Abl	19889540
NON-PROTEIN TARGET	IC50	=	35.0	nM	7.46	Cytotoxicity against Philadelphia chromosome positive human ALL3 cells by Alamar...	19889540
Unchecked	IC50	=	59.0	nM	7.23	Inhibition of human recombinant VEGFR	19889540
Platelet-derived growth factor receptor	IC50	=	98.0	nM	7.01	Inhibition of human recombinant PDGFR	19889540
Proto-oncogene tyrosine-protein kinase Src	IC50	=	150.0	nM	6.82	Inhibition of human recombinant Src	19889540
Mitogen-activated protein kinase 14	IC50	=	251.0	nM	6.6	Inhibition of human recombinant P38alpha	19889540
Jurkat	IC50	=	4600.0	nM	5.34	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
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