Compound Detail

CHEMBL2311807

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Cc1cn(-c2cc(F)cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2311807
Phase	Preclinical
Structure Type	MOL
InChI Key	SDYGMEWQBSWSIW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

479.5

MW (Da)

5.48

ALogP

HBA

HBD

97.6

PSA (Å²)

0.33

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 8.0

Kd 6 meas. best 8.46

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	8.46	8.46	3.5	1
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	8.07	8.07	8.5	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	8.03	8.03	9.4	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.0	8.0	10.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	7.85	7.85	14.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	7.62	7.62	24.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	IC50	7.59	7.59	26.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Kd	7.24	7.24	58.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	6.93	6.93	117.8	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.75	6.75	178.6	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	6.12	6.12	749.8	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	4.96	4.96	11050.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	4.82	4.82	15150.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mast/stem cell growth factor receptor Kit	Kd	=	3.5	nM	8.46	Binding affinity to human c-Kit	23273517
Platelet-derived growth factor receptor beta	Kd	=	8.5	nM	8.07	Binding affinity to human PDGFRbeata	23273517
Tyrosine-protein kinase ABL1	Kd	=	9.4	nM	8.03	Binding affinity to human ABL1	23273517
Mast/stem cell growth factor receptor Kit	IC50	=	9.96	nM	8.0	Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Discoidin domain-containing receptor 2	Kd	=	14.0	nM	7.85	Binding affinity to human DDR2	23273517
Platelet-derived growth factor receptor alpha	Kd	=	24.0	nM	7.62	Binding affinity to human PDGFRalpha	23273517
Platelet-derived growth factor receptor alpha	IC50	=	25.96	nM	7.59	Inhibition of human PDGFRalpha using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Receptor-type tyrosine-protein kinase FLT3	Kd	=	58.0	nM	7.24	Binding affinity to human FLT3	23273517
Receptor-type tyrosine-protein kinase FLT3	IC50	=	117.8	nM	6.93	Inhibition of human FLT3 using EAIYAAPFAKKK peptide substrate	23273517
Discoidin domain-containing receptor 2	IC50	=	178.6	nM	6.75	Inhibition of human DDR2 using KKSRGDYMTMQIG peptide substrate	23273517
Tyrosine-protein kinase ABL1	IC50	=	749.8	nM	6.12	Inhibition of human ABL1 using EAIYAAPFAKKK peptide substrate	23273517
Tyrosine-protein kinase Lck	IC50	=	11050.0	nM	4.96	Inhibition of human LCK using poly[Glu:Tyr] (4:1) peptide substrate	23273517
Tyrosine-protein kinase Lyn	IC50	=	15150.0	nM	4.82	Inhibition of human LYN using poly[Glu:Tyr] (4:1) peptide substrate	23273517

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