Compound Detail

CHEMBL1765781

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CNc1cncc(-c2c[nH]c(=O)c(NC(=O)c3ccc(N4CCC[C@H]4CN4CCCC4)cc3)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1765781
Phase	Preclinical
Structure Type	MOL
InChI Key	CMOPUHDFFUAOMA-NRFANRHFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

473.6

MW (Da)

3.19

ALogP

HBA

HBD

106.2

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 8.15

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	8.15	8.15	7.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.7	7.7	20.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.92	6.92	120.0	2
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.7	6.7	200.0	2
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.46	6.46	350.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.43	6.43	370.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.37	6.37	430.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.31	6.31	490.0	1
Mitogen-activated protein kinase kinase kinase 7 CHEMBL5776	Ki	6.07	6.07	860.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase ITK/TSK	Ki	=	7.0	nM	8.15	Inhibition of Itk after 40 mins by radiometric phosphate incorporation assay	21391610
Receptor-type tyrosine-protein kinase FLT3	Ki	=	20.0	nM	7.7	Inhibition of Flt3 after 20 mins by radiometric phosphate incorporation assay	21391610
Receptor-type tyrosine-protein kinase FLT3	Ki	=	20.0	nM	7.7	Inhibition of FLT3	21391610
Proto-oncogene tyrosine-protein kinase Src	Ki	=	120.0	nM	6.92	Inhibition of Src after 10 mins by radiometric phosphate incorporation assay	21391610
Proto-oncogene tyrosine-protein kinase Src	Ki	=	120.0	nM	6.92	Inhibition of SRC	21391610
Mast/stem cell growth factor receptor Kit	Ki	=	200.0	nM	6.7	Inhibition of c-Kit after 45 mins by radiometric phosphate incorporation assay	21391610
Mast/stem cell growth factor receptor Kit	Ki	=	200.0	nM	6.7	Inhibition of KIT	21391610
Tyrosine-protein kinase JAK3	Ki	=	350.0	nM	6.46	Inhibition of JAK3	21391610
Tyrosine-protein kinase JAK2	Ki	=	370.0	nM	6.43	Inhibition of JAK2	21391610
Vascular endothelial growth factor receptor 2	Ki	=	430.0	nM	6.37	Inhibition of KDR	21391610
Tyrosine-protein kinase Lck	Ki	=	490.0	nM	6.31	Inhibition of Lck	21391610
Mitogen-activated protein kinase kinase kinase 7	Ki	=	860.0	nM	6.07	Inhibition of TAK1	21391610

PubMed	DOI	Target Context	# Activities
21391610	10.1021/jm101499u	Unchecked	4
21391610	10.1021/jm101499u	Receptor-type tyrosine-protein kinase FLT3	3
21391610	10.1021/jm101499u	Mast/stem cell growth factor receptor Kit	2
21391610	10.1021/jm101499u	Serine/threonine-protein kinase Chk1	2
21391610	10.1021/jm101499u	Caco-2	2
21391610	10.1021/jm101499u	No relevant target	2
21391610	10.1021/jm101499u	Proto-oncogene tyrosine-protein kinase Src	2
21391610	10.1021/jm101499u	Mitogen-activated protein kinase 3	1
21391610	10.1021/jm101499u	Mitogen-activated protein kinase 1	1
21391610	10.1021/jm101499u	Tyrosine-protein kinase Fyn	1
21391610	10.1021/jm101499u	RAF proto-oncogene serine/threonine-protein kinase	1
21391610	10.1021/jm101499u	Tyrosine-protein kinase ZAP-70	1
21391610	10.1021/jm101499u	Protein kinase C theta type	1
21391610	10.1021/jm101499u	Tyrosine-protein kinase ABL1	1
21391610	10.1021/jm101499u	RAC-alpha serine/threonine-protein kinase	1
21391610	10.1021/jm101499u	Aurora kinase A	1
21391610	10.1021/jm101499u	Cytoplasmic tyrosine-protein kinase BMX	1
21391610	10.1021/jm101499u	Tyrosine-protein kinase BTK	1
21391610	10.1021/jm101499u	Calcium/calmodulin-dependent protein kinase type 1D	1
21391610	10.1021/jm101499u	Tyrosine-protein kinase Lck	1

Data from ChEMBL 36 via Core Engine