Compound Detail

CHEMBL1987009

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COc1cccc(CNC(=O)c2cc3c(-c4ccccc4)n[nH]c3s2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1987009
Phase	Preclinical
Structure Type	MOL
InChI Key	GQLWKGVBOIYMTN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

363.4

MW (Da)

4.23

ALogP

HBA

HBD

67.0

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H17N3O2S
MW	363.44
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.52

Activity Summary

Ki 58 meas. best 8.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aurora kinase B CHEMBL2185	Ki	8.0	8.0	10.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	7.8	7.8	15.8	1
Aurora kinase A CHEMBL4722	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	7.2	7.2	63.1	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	7.0	7.0	100.0	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	7.0	7.0	100.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.8	6.8	158.5	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	6.8	6.8	158.5	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	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 8 CHEMBL2276	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.6	6.6	251.2	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	6.6	6.6	251.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.5	6.5	316.2	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.5	6.5	316.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.4	6.4	398.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.2	6.2	631.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.2	6.2	631.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	6.1	6.1	794.3	1
Testis-specific serine/threonine-protein kinase 1 CHEMBL6003	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.1	6.1	794.3	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.0	6.0	1000.0	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.0	6.0	1000.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	5.9	5.9	1258.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.7	5.7	1995.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.5	5.5	3162.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.5	5.5	3162.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aurora kinase B	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	199.53	nM	6.7	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...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
3-phosphoinositide-dependent protein kinase 1	Ki	=	251.19	nM	6.6	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...	-
Mitogen-activated protein kinase 9	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine