Compound Detail

CHEMBL1986263

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CCn1c(C)c(-c2ccnc(Nc3cccc(OC)c3)n2)sc1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1986263
Phase	Preclinical
Structure Type	MOL
InChI Key	NLUPJKQOKWBWFC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

342.4

MW (Da)

3.45

ALogP

HBA

HBD

69.0

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H18N4O2S
MW	342.42
Aromatic Rings	3
Heavy Atoms	24
NP-Likeness	-1.52

Activity Summary

Ki 86 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	8.4	8.4	4.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	8.3	8.3	5.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.9	7.9	12.6	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	7.9	7.9	12.6	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.9	7.9	12.6	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	7.7	7.7	19.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.7	7.7	19.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.7	7.7	19.9	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.4	7.4	39.8	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.4	7.4	39.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.4	7.4	39.8	1
Aurora kinase A CHEMBL4722	Ki	7.4	7.4	39.8	1
Aurora kinase B CHEMBL2185	Ki	7.3	7.3	50.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	7.1	7.1	79.4	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.9	6.9	125.9	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.9	6.9	125.9	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.8	6.8	158.5	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.7	6.7	199.5	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.6	6.6	251.2	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Ki	6.6	6.6	251.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.5	6.5	316.2	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.5	6.5	316.2	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	6.5	6.5	316.2	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.5	6.5	316.2	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.4	6.4	398.1	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.4	6.4	398.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	6.4	6.4	398.1	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.3	6.3	501.2	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.3	6.3	501.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.3	6.3	501.2	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.3	6.3	501.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.3	6.3	501.2	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase D3	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 5	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	39.81	nM	7.4	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 I isoform gamma-2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	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