Compound Detail

CHEMBL1992306

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CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)ccn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1992306
Phase	Preclinical
Structure Type	MOL
InChI Key	WFTZMAAMCVPJJT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

430.4

MW (Da)

4.90

ALogP

HBA

HBD

92.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H17F3N4O3
MW	430.39
Aromatic Rings	3
Heavy Atoms	31
NP-Likeness	-1.45

Activity Summary

Ki 36 meas. best 8.7

IC50 3 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase FRK CHEMBL4223	Ki	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.4	8.4	4.0	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.1	8.1	7.9	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	8.0	8.0	10.0	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.8	7.8	15.8	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase TNNI3K CHEMBL5260	IC50	7.1	7.1	79.0	1
Aurora kinase B CHEMBL2185	Ki	6.9	6.9	125.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.5	6.5	320.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.5	6.5	316.2	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.3	6.3	501.2	1
Aurora kinase A CHEMBL4722	Ki	6.3	6.3	501.2	1
Protein-tyrosine kinase 6 CHEMBL4601	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.2	6.2	631.0	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.0	6.0	1000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.0	6.0	1000.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	5.8	5.8	1584.9	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	5.8	5.8	1584.9	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	5.4	5.4	3981.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.4	5.4	3981.1	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.2	5.2	6309.6	1
Calcium/calmodulin-dependent protein kinase type II subunit beta CHEMBL4121	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.2	5.2	6309.6	1
Misshapen-like kinase 1 CHEMBL5518	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase FRK	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	4.0	nM	8.4	Inhibition of GST-6His tagged VEGFR2 (unknown origin) using biotin-aminohexyl-EE...	34699203
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TNNI3K	IC50	=	79.0	nM	7.1	Inhibition of TNNI3K (unknown origin)	34699203
Aurora kinase B	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase 20	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 14	IC50	=	320.0	nM	6.5	Inhibition of p38alpha (unknown origin)	34699203
Tyrosine-protein kinase receptor TYRO3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Protein-tyrosine kinase 6	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
36067930	10.1016/j.bmcl.2022.128975	Staphylococcus aureus	6
36067930	10.1016/j.bmcl.2022.128975	Staphylococcus epidermidis	4
34699203	10.1021/acs.jmedchem.1c00700	Unchecked	2
34699203	10.1021/acs.jmedchem.1c00700	Serine/threonine-protein kinase TNNI3K	1
34699203	10.1021/acs.jmedchem.1c00700	Vascular endothelial growth factor receptor 2	1
34699203	10.1021/acs.jmedchem.1c00700	Mitogen-activated protein kinase 14	1
34699203	10.1021/acs.jmedchem.1c00700	Serine/threonine-protein kinase B-raf	1

Data from ChEMBL 36 via Core Engine