Compound Detail

CHEMBL1988153

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Cc1nnc(-c2cc3c(Oc4ccc(C(F)(F)F)cc4)cncc3s2)o1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1988153
Phase	Preclinical
Structure Type	MOL
InChI Key	IMHKMKWSWHFKTM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

377.4

MW (Da)

5.47

ALogP

HBA

HBD

61.0

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H10F3N3O2S
MW	377.35
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.51

Activity Summary

Ki 31 meas. best 8.4

IC50 1 meas. best 6.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glycogen synthase kinase-3 beta CHEMBL262	Ki	8.4	8.4	4.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	8.2	8.2	6.3	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	6.9	6.9	125.9	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	6.7	6.7	199.5	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	6.6	6.6	251.2	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.4	6.4	398.1	1
Casein kinase I isoform gamma-3 CHEMBL5084	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Nek4 CHEMBL5819	IC50	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.0	6.0	1000.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	5.9	5.9	1258.9	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.7	5.7	1995.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	5.7	5.7	1995.3	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.6	5.6	2511.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.6	5.6	2511.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.6	5.6	2511.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.4	5.4	3981.1	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.4	5.4	3981.1	1
Casein kinase II subunit alpha CHEMBL3629	Ki	5.4	5.4	3981.1	1
Calcium/calmodulin-dependent protein kinase type II subunit delta CHEMBL2801	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform alpha CHEMBL2793	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.4	5.4	3981.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.3	5.3	5011.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.1	5.1	7943.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glycogen synthase kinase-3 beta	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform gamma-3	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 1	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek4	IC50	=	1000.0	nM	6.0	Inhibition of NEK4 (unknown origin)	30108900
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	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 5	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 3	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Misshapen-like kinase 1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
30108900	10.1039/C7MD00510E	Serine/threonine-protein kinase Nek4	1

Data from ChEMBL 36 via Core Engine