Compound Detail

CHEMBL2311806

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Cc1cc(NC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc(-n2cnc(C)c2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2311806
Phase	Preclinical
Structure Type	MOL
InChI Key	KVTMDRDZMBVWNC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

475.6

MW (Da)

5.65

ALogP

HBA

HBD

97.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C28H25N7O
MW	475.56
Aromatic Rings	5
Heavy Atoms	36
NP-Likeness	-1.90

Activity Summary

IC50 8 meas. best 8.09

Kd 6 meas. best 8.47

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	8.47	8.47	3.4	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	8.25	8.25	5.6	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	8.09	8.09	8.2	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	7.92	7.92	12.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	7.85	7.85	14.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	7.76	7.76	17.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.26	7.26	54.9	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	7.19	7.19	65.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.87	6.87	135.8	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	6.11	6.11	768.4	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.05	6.05	882.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	5.92	5.92	1200.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	5.84	5.84	1448.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.45	5.45	3534.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ABL1	Kd	=	3.4	nM	8.47	Binding affinity to human ABL1	23273517
Discoidin domain-containing receptor 2	Kd	=	5.6	nM	8.25	Binding affinity to human DDR2	23273517
Platelet-derived growth factor receptor alpha	IC50	=	8.2	nM	8.09	Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Platelet-derived growth factor receptor beta	Kd	=	12.0	nM	7.92	Binding affinity to human PDGFRbeata	23273517
Mast/stem cell growth factor receptor Kit	Kd	=	14.0	nM	7.85	Binding affinity to human c-Kit	23273517
Discoidin domain-containing receptor 2	IC50	=	17.22	nM	7.76	Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate	23273517
Mast/stem cell growth factor receptor Kit	IC50	=	54.94	nM	7.26	Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Platelet-derived growth factor receptor alpha	Kd	=	65.0	nM	7.19	Binding affinity to human PDGFRalpha	23273517
Tyrosine-protein kinase ABL1	IC50	=	135.8	nM	6.87	Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate	23273517
Platelet-derived growth factor receptor beta	IC50	=	768.4	nM	6.11	Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Receptor-type tyrosine-protein kinase FLT3	IC50	=	882.0	nM	6.05	Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate	23273517
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1200.0	nM	5.92	Binding affinity to human FLT3	23273517
Tyrosine-protein kinase Lck	IC50	=	1448.0	nM	5.84	Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Tyrosine-protein kinase Lyn	IC50	=	3534.0	nM	5.45	Inhibition of human LYN using poly[Glu:Tyr] (4:1) peptide substrate	23273517

Literature References

PubMed	DOI	Target Context	# Activities
23273517	10.1016/j.bmcl.2012.11.111	Mast/stem cell growth factor receptor Kit	7
23273517	10.1016/j.bmcl.2012.11.111	Platelet-derived growth factor receptor beta	2
23273517	10.1016/j.bmcl.2012.11.111	Platelet-derived growth factor receptor alpha	2
23273517	10.1016/j.bmcl.2012.11.111	Receptor-type tyrosine-protein kinase FLT3	2
23273517	10.1016/j.bmcl.2012.11.111	Discoidin domain-containing receptor 2	2
23273517	10.1016/j.bmcl.2012.11.111	Tyrosine-protein kinase ABL1	2
23273517	10.1016/j.bmcl.2012.11.111	Tyrosine-protein kinase Lyn	1
23273517	10.1016/j.bmcl.2012.11.111	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine