Compound Detail

CHEMBL1965495

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Cc1n[nH]c2ncc(C#N)c(-c3ccccc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1965495
Phase	Preclinical
Structure Type	MOL
InChI Key	BTHLNBWTKKAULX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

234.3

MW (Da)

2.81

ALogP

HBA

HBD

65.4

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H10N4
MW	234.26
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	-1.39

Activity Summary

Ki 34 meas. best 7.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.2	7.2	63.1	1
Aurora kinase B CHEMBL2185	Ki	6.9	6.9	125.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.7	6.7	199.5	1
Aurora kinase A CHEMBL4722	Ki	6.6	6.6	251.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.5	6.5	316.2	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.3	6.3	501.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.3	6.3	501.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.1	6.1	794.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.1	6.1	794.3	1
cAMP-dependent protein kinase catalytic subunit alpha CHEMBL4101	Ki	6.1	6.1	794.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.1	794.3	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	6.0	6.0	1000.0	1
LIM domain kinase 1 CHEMBL3836	Ki	6.0	6.0	1000.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	5.9	5.9	1258.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.8	5.8	1584.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.8	5.8	1584.9	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	5.8	5.8	1584.9	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.7	5.7	1995.3	1
Insulin receptor CHEMBL1981	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.4	5.4	3981.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit alpha	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Non-receptor tyrosine-protein kinase TYK2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK3	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine