Compound Detail

CHEMBL1996066

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N#Cc1ccc2nc(N)n(-c3nc(-c4ccccc4)cs3)c2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1996066
Phase	Preclinical
Structure Type	MOL
InChI Key	KOHNRDPXFDZZJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

317.4

MW (Da)

3.60

ALogP

HBA

HBD

80.5

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H11N5S
MW	317.38
Aromatic Rings	4
Heavy Atoms	23
NP-Likeness	-1.79

Activity Summary

Ki 40 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.5	8.5	3.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.0	8.0	10.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	8.0	8.0	10.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.9	7.9	12.6	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	7.8	7.8	15.8	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	7.6	7.6	25.1	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.5	7.5	31.6	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	7.4	7.4	39.8	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.3	7.3	50.1	1
Aurora kinase B CHEMBL2185	Ki	7.3	7.3	50.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.3	7.3	50.1	1
Casein kinase II subunit alpha CHEMBL3629	Ki	7.2	7.2	63.1	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.2	7.2	63.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.2	7.2	63.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.1	7.1	79.4	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.6	6.6	251.2	1
Epidermal growth factor receptor CHEMBL203	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.5	6.5	316.2	1
ALK tyrosine kinase receptor CHEMBL4247	Ki	6.4	6.4	398.1	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.4	6.4	398.1	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.3	6.3	501.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.2	6.2	631.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.1	6.1	794.3	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.8	5.8	1584.9	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.7	5.7	1995.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	10.0	nM	8.0	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	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine