Compound Detail

CHEMBL2004365

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CCOC(=O)C1=C(N)n2c(sc(=Cc3cccs3)c2=O)=C(C(N)=O)C1c1cccs1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2004365
Phase	Preclinical
Structure Type	MOL
InChI Key	ZQVQTUFEKLITNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

459.6

MW (Da)

0.99

ALogP

HBA

HBD

117.4

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H17N3O4S3
MW	459.57
Aromatic Rings	3
Heavy Atoms	30
NP-Likeness	-1.53

Activity Summary

Ki 43 meas. best 6.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SRSF protein kinase 1 CHEMBL4375	Ki	6.5	6.5	316.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.2	6.2	631.0	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.1	6.1	794.3	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.1	6.1	794.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase NLK CHEMBL5364	Ki	6.0	6.0	1000.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.0	6.0	1000.0	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.9	5.9	1258.9	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.9	5.9	1258.9	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.8	5.8	1584.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.6	5.6	2511.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.5	5.5	3162.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.5	5.5	3162.3	1
Eukaryotic elongation factor 2 kinase CHEMBL5026	Ki	5.5	5.5	3162.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.5	5.5	3162.3	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.4	5.4	3981.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.4	5.4	3981.1	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.3	5.3	5011.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.3	5.3	5011.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase PAK 1 CHEMBL4600	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.2	5.2	6309.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.2	5.2	6309.6	1
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.2	5.2	6309.6	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.2	5.2	6309.6	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.2	5.2	6309.6	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SRSF protein kinase 1	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	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 5	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase NLK	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-activated protein kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine