Compound Detail

CHEMBL2003286

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2003286
Phase	Preclinical
Structure Type	MOL
InChI Key	KAICHBSRWFIESE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

251.3

MW (Da)

1.72

ALogP

HBA

HBD

75.6

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H9NO4S
MW	251.26
Aromatic Rings	1
Heavy Atoms	17
NP-Likeness	-0.49

Activity Summary

Ki 28 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Casein kinase II subunit alpha CHEMBL3629	Ki	8.4	8.4	4.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.5	7.5	31.6	1
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	7.4	7.4	39.8	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	7.0	7.0	100.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.0	7.0	100.0	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.8	6.8	158.5	1
Cell division cycle 7-related protein kinase CHEMBL5443	Ki	6.6	6.6	251.2	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.6	6.6	251.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.3	6.3	501.2	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	6.2	6.2	631.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 4 CHEMBL1075115	Ki	5.8	5.8	1584.9	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.4	5.4	3981.1	1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.4	5.4	3981.1	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.3	5.3	5011.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.2	5.2	6309.6	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Casein kinase II subunit alpha	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-2	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cell division cycle 7-related protein kinase	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 17A	Ki	=	1000.0	nM	6.0	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...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 4	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	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