Compound Detail

CHEMBL2311808

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Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2311808
Phase	Preclinical
Structure Type	MOL
InChI Key	DIMLYBUSJYNUFT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

461.5

MW (Da)

5.34

ALogP

HBA

HBD

97.6

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H23N7O
MW	461.53
Aromatic Rings	5
Heavy Atoms	35
NP-Likeness	-1.97

Activity Summary

IC50 8 meas. best 7.49

Kd 6 meas. best 8.36

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	8.36	8.36	4.4	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	8.14	8.14	7.2	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	7.85	7.85	14.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	7.54	7.54	29.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	7.49	7.49	32.5	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.08	7.08	83.9	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	6.5	6.5	320.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.18	6.18	653.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.01	6.01	973.9	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	5.85	5.85	1400.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.53	5.53	2953.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	IC50	4.45	4.45	35400.0	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	4.35	4.35	44620.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	4.34	4.34	45420.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mast/stem cell growth factor receptor Kit	Kd	=	4.4	nM	8.36	Binding affinity to human c-Kit	23273517
Platelet-derived growth factor receptor beta	Kd	=	7.2	nM	8.14	Binding affinity to human PDGFRbeata	23273517
Platelet-derived growth factor receptor alpha	Kd	=	14.0	nM	7.85	Binding affinity to human PDGFRalpha	23273517
Tyrosine-protein kinase ABL1	Kd	=	29.0	nM	7.54	Binding affinity to human ABL1	23273517
Mast/stem cell growth factor receptor Kit	IC50	=	32.5	nM	7.49	Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Platelet-derived growth factor receptor alpha	IC50	=	83.87	nM	7.08	Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Discoidin domain-containing receptor 2	Kd	=	320.0	nM	6.5	Binding affinity to human DDR2	23273517
Discoidin domain-containing receptor 2	IC50	=	653.3	nM	6.18	Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate	23273517
Receptor-type tyrosine-protein kinase FLT3	IC50	=	973.9	nM	6.01	Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate	23273517
Receptor-type tyrosine-protein kinase FLT3	Kd	=	1400.0	nM	5.85	Binding affinity to human FLT3	23273517
Tyrosine-protein kinase ABL1	IC50	=	2953.0	nM	5.53	Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate	23273517
Platelet-derived growth factor receptor beta	IC50	=	35400.0	nM	4.45	Inhibition of human PDGFRbeta using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Tyrosine-protein kinase Lck	IC50	=	44620.0	nM	4.35	Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Tyrosine-protein kinase Lyn	IC50	=	45420.0	nM	4.34	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