Compound Detail

CHEMBL1997623

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Nc1n[nH]c2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)ccc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1997623
Phase	Preclinical
Structure Type	MOL
InChI Key	GALVWTFFXPRMQM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

411.4

MW (Da)

5.47

ALogP

HBA

HBD

95.8

PSA (Å²)

0.36

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H16F3N5O
MW	411.39
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.37

Activity Summary

Ki 25 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.4	8.4	4.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.3	8.3	5.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.1	8.1	7.9	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.8	7.8	15.8	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	7.6	7.6	25.1	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.4	7.4	39.8	1
Aurora kinase B CHEMBL2185	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.2	7.2	63.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.1	7.1	79.4	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.1	7.1	79.4	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase ITK/TSK CHEMBL2959	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.8	6.8	158.5	1
Epidermal growth factor receptor CHEMBL203	Ki	6.6	6.6	251.2	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.4	6.4	398.1	1
Aurora kinase A CHEMBL4722	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.2	6.2	631.0	1
Casein kinase II subunit alpha CHEMBL3629	Ki	6.0	6.0	1000.0	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	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 MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
High affinity nerve growth factor receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ITK/TSK	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	398.11	nM	6.4	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...	-
Tyrosine-protein kinase JAK3	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase II subunit alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine