Compound Detail

CHEMBL250625

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Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL250625
Phase	Preclinical
Structure Type	MOL
InChI Key	VAWLAPYBUJTXRS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

510.0

MW (Da)

4.63

ALogP

HBA

HBD

117.1

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.77

Ki 2 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.77	8.77	1.7	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	8.55	8.55	2.8	2
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.46	8.395	3.5	2
Tyrosine-protein kinase Yes CHEMBL2073	IC50	8.39	8.39	4.1	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.28	8.28	5.2	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 2	IC50	=	1.7	nM	8.77	Inhibition of VEGFR2	18311895
Platelet-derived growth factor receptor beta	IC50	=	2.8	nM	8.55	Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi...	-
Platelet-derived growth factor receptor beta	IC50	=	2.8	nM	8.55	Inhibition of human recombinant Yes using PTK2 peptide substrate incubated for 6...	-
Tyrosine-protein kinase ABL1	Ki	=	3.5	nM	8.46	Inhibition of Abl	17827012
Tyrosine-protein kinase Yes	IC50	=	4.1	nM	8.39	Inhibition of YES	18311895
Tyrosine-protein kinase ABL1	Ki	=	4.7	nM	8.33	Inhibition of Abl-T315I mutant	17827012
Proto-oncogene tyrosine-protein kinase Src	IC50	=	5.2	nM	8.28	Inhibition of Src	18311895
Proto-oncogene tyrosine-protein kinase Src	IC50	=	5.2	nM	8.28	Luciferase-Based Assay: Recombinant human c-Src or Yes (28 ng/well, Panvera/Invi...	-
Proto-oncogene tyrosine-protein kinase Src	IC50	=	5.2	nM	8.28	Inhibition of human recombinant c-Src using PTK2 substrate incubated for 90 mins...	-

PubMed	DOI	Target Context	# Activities
17827012	10.1016/j.bmcl.2007.08.043	Tyrosine-protein kinase ABL1	2
18311895	10.1021/jm7011276	Proto-oncogene tyrosine-protein kinase Src	1
18311895	10.1021/jm7011276	Vascular endothelial growth factor receptor 2	1
18311895	10.1021/jm7011276	Tyrosine-protein kinase Yes	1

Data from ChEMBL 36 via Core Engine