Compound Detail

CHEMBL1973098

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COc1cc(C=C2SC(=S)NC2=O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1973098
Phase	Preclinical
Structure Type	MOL
InChI Key	OWXPWWRBBBGOLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

267.3

MW (Da)

1.89

ALogP

HBA

HBD

58.6

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C11H9NO3S2
MW	267.33
Aromatic Rings	1
Heavy Atoms	17
NP-Likeness	-0.81

Activity Summary

Ki 43 meas. best 8.2

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	8.2	8.2	6.3	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	8.1	8.1	7.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	8.0	8.0	10.0	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	7.7	7.7	19.9	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	7.6	7.6	25.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	7.4	7.4	39.8	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	7.0	7.0	100.0	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.0	7.0	100.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.9	6.9	125.9	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.6	6.6	251.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	6.5	6.5	316.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.2	6.2	631.0	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.1	6.1	794.3	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.9	5.9	1258.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.7	5.7	1995.3	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.5	5.5	3162.3	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.4	5.4	3981.1	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	5.4	5.4	3981.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.4	5.4	3981.1	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.3	5.3	5011.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.2	5.2	6309.6	1
Protein kinase C gamma type CHEMBL2938	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.1	5.1	7943.3	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Lymphokine-activated killer T-cell-originated protein kinase	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 4	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine