Compound Detail

CHEMBL1982660

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COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1982660
Phase	Preclinical
Structure Type	MOL
InChI Key	VQPBIJGXSXEOCU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

362.3

MW (Da)

4.30

ALogP

HBA

HBD

76.1

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	C17H13F3N4O2
MW	362.31
Aromatic Rings	3
Heavy Atoms	26
NP-Likeness	-1.60

Activity Summary

Ki 49 meas. best 7.8

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein-tyrosine kinase 6 CHEMBL4601	Ki	7.8	7.8	15.8	2
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	7.6	7.6	25.1	2
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.3	7.3	50.1	2
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	7.3	7.3	50.1	2
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.2	7.2	63.1	2
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	7.2	7.2	63.1	2
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.0	7.0	100.0	2
Cyclin-dependent kinase 2 CHEMBL301	Ki	7.0	7.0	100.0	2
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	7.0	7.0	100.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.9	6.9	125.9	2
Serine/threonine-protein kinase pim-3 CHEMBL5407	Ki	6.9	6.9	125.9	2
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.9	6.9	125.9	2
Aurora kinase B CHEMBL2185	Ki	6.8	6.8	158.5	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.6	6.6	251.2	2
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.4	6.4	398.1	2
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	6.3	6.3	501.2	2
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.3	6.3	501.2	2
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 3 CHEMBL4575	Ki	6.2	6.2	631.0	2
Activin receptor type-1 CHEMBL5903	Ki	6.2	6.2	631.0	2
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.0	6.0	1000.0	1
Cyclin-dependent kinase 5 CHEMBL4036	Ki	5.8	5.8	1584.9	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.4	5.4	3981.1	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.4	5.4	3981.1	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.3	5.3	5011.9	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	5.3	5.3	5011.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Protein-tyrosine kinase 6	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 6	Ki	=	15.85	nM	7.8	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...	-
Dual specificity protein kinase CLK4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 2	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-3	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine