Compound Detail

CHEMBL481491

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NC(=O)c1sc(-n2cnc3ccccc32)cc1OCc1ccccc1C(F)(F)F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL481491
Phase	Preclinical
Structure Type	MOL
InChI Key	ITAJXWHXKVYGCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

417.4

MW (Da)

4.78

ALogP

HBA

HBD

70.1

PSA (Å²)

0.51

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C20H14F3N3O2S
MW	417.41
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.32

Activity Summary

Ki 22 meas. best 7.4

IC50 2 meas. best 7.82

EC50 1 meas. best 5.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase PLK1 CHEMBL3024	IC50	7.82	7.64	15.0	2
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	7.4	7.4	39.8	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.9	6.9	125.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.7	5.7	1995.3	1
Calcium/calmodulin-dependent protein kinase type 1 CHEMBL2493	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	EC50	5.7	5.7	2000.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.6	5.6	2511.9	1
Aurora kinase B CHEMBL2185	Ki	5.5	5.5	3162.3	1
Calcium/calmodulin-dependent protein kinase type II subunit gamma CHEMBL3829	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase N2 CHEMBL3032	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
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.3	5.3	5011.9	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.1	5.1	7943.3	1
LIM domain kinase 1 CHEMBL3836	Ki	5.1	5.1	7943.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase PLK1	IC50	=	15.0	nM	7.82	Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by sc...	19097784
Serine/threonine-protein kinase PLK1	IC50	=	35.0	nM	7.46	Inhibition of PLK1	19589677
Serine/threonine-protein kinase PLK1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	EC50	=	2000.0	nM	5.7	Inhibition of PLK1-mediated mitosis in human HeLaS3 cells after 18 hrs	19589677
Vascular endothelial growth factor receptor 2	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	3162.28	nM	5.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit delta	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase N2	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit gamma	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Calcium/calmodulin-dependent protein kinase type II subunit beta	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19589677	10.1016/j.bmcl.2009.06.084	Serine/threonine-protein kinase PLK1	2
19589677	10.1016/j.bmcl.2009.06.084	No relevant target	2
19097784	10.1016/j.bmcl.2008.11.041	Serine/threonine-protein kinase PLK1	1

Data from ChEMBL 36 via Core Engine