Compound Detail

CHEMBL1970074

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Cc1n[nH]c2cccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1970074
Phase	Preclinical
Structure Type	MOL
InChI Key	AGYRJOAGMDIFKL-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

410.4

MW (Da)

6.20

ALogP

HBA

HBD

69.8

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H17F3N4O
MW	410.40
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.49

Activity Summary

Ki 39 meas. best 8.3

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.3	8.3	5.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.8	7.8	15.8	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.7	7.7	19.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.7	6.7	199.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.7	6.7	199.5	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	6.7	6.7	199.5	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.2	6.2	631.0	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.0	6.0	1000.0	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.9	5.9	1258.9	1
cAMP-dependent protein kinase catalytic subunit PRKX CHEMBL5818	Ki	5.9	5.9	1258.9	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	5.9	5.9	1258.9	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.8	5.8	1584.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.8	5.8	1584.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.8	5.8	1584.9	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	5.8	5.8	1584.9	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.6	5.6	2511.9	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.6	5.6	2511.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	5.5	5.5	3162.3	1
Homeodomain-interacting protein kinase 2 CHEMBL4576	Ki	5.5	5.5	3162.3	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.5	5.5	3162.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.4	5.4	3981.1	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	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
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.1	5.1	7943.3	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.1	5.1	7943.3	1
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.1	5.1	7943.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-5	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Inhibitor of nuclear factor kappa-B kinase subunit beta	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	1000.0	nM	6.0	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...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
cAMP-dependent protein kinase catalytic subunit PRKX	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine