Compound Detail

CHEMBL1973516

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CCN1CCN(c2ccc(Nc3ncc(C#N)c(Nc4ccc5[nH]ncc5c4)n3)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1973516
Phase	Preclinical
Structure Type	MOL
InChI Key	NTLLZAPDEMNBMA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

439.5

MW (Da)

3.85

ALogP

HBA

HBD

108.8

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H25N9
MW	439.53
Aromatic Rings	4
Heavy Atoms	33
NP-Likeness	-1.99

Activity Summary

Ki 76 meas. best 8.6

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Wee1-like protein kinase CHEMBL5491	Ki	8.6	8.6	2.5	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.1	8.0	7.9	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.0	7.95	10.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.9	7.75	12.6	2
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.8	7.7	15.8	2
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.8	7.75	15.8	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.8	7.75	15.8	2
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.3	7.2	50.1	2
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	7.1	6.85	79.4	2
Cyclin-dependent kinase 7 CHEMBL3055	Ki	7.1	7.1	79.4	2
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.1	7.05	79.4	2
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	7.1	7.05	79.4	2
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.0	7.0	100.0	2
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.0	6.8	100.0	2
Aurora kinase A CHEMBL4722	Ki	7.0	6.95	100.0	2
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	7.0	6.4	100.0	2
Activated CDC42 kinase 1 CHEMBL4599	Ki	7.0	6.7	100.0	2
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.9	6.8	125.9	2
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.9	6.8	125.9	2
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.9	6.85	125.9	2
Serine/threonine-protein kinase PAK 4 CHEMBL4482	Ki	6.6	6.5	251.2	2
Focal adhesion kinase 1 CHEMBL2695	Ki	6.6	6.6	251.2	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	6.6	6.6	251.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.6	6.25	251.2	2
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.6	6.5	251.2	2
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.5	6.45	316.2	2
Macrophage-stimulating protein receptor CHEMBL2689	Ki	6.5	6.1	316.2	2
Dual specificity mitogen-activated protein kinase kinase 2 CHEMBL2964	Ki	6.4	6.3	398.1	2
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.3	6.2	501.2	2
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Ki	6.2	6.15	631.0	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.2	6.2	631.0	1
Leukocyte tyrosine kinase receptor CHEMBL5627	Ki	6.2	6.0	631.0	2
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.2	5.95	631.0	2
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.2	5.7	631.0	2
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.1	6.1	794.3	2
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.8	5.8	1584.9	1
Death-associated protein kinase 3 CHEMBL2468	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.7	5.7	1995.3	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	5.7	5.7	1995.3	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.6	5.6	2511.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.35	3981.1	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Wee1-like protein kinase	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 7	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Insulin-like growth factor 1 receptor	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine