Compound Detail

CHEMBL1971289

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CCOc1ccc(C=C2SC(=N)NC2=O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1971289
Phase	Preclinical
Structure Type	MOL
InChI Key	RRAMBEGOYIJQHY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

264.3

MW (Da)

1.93

ALogP

HBA

HBD

82.4

PSA (Å²)

0.73

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C12H12N2O3S
MW	264.31
Aromatic Rings	1
Heavy Atoms	18
NP-Likeness	-1.08

Activity Summary

Ki 14 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1B CHEMBL5543	Ki	7.8	7.8	15.8	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.7	7.7	19.9	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	7.5	7.5	31.6	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	7.2	7.2	63.1	1
Death-associated protein kinase 3 CHEMBL2468	Ki	6.6	6.6	251.2	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	6.4	6.4	398.1	1
Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104	Ki	6.3	6.3	501.2	1
Cyclin-dependent kinase 9 CHEMBL3116	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	6.2	6.2	631.0	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	5.5	5.5	3162.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1B	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	19.95	nM	7.7	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...	-
Cyclin-dependent kinase 5	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Death-associated protein kinase 3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Leucine-rich repeat serine/threonine-protein kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 9	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform alpha	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	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