Compound Detail

CHEMBL1977134

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Nc1c(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)cnc2c(-c3ccc4c(c3)OCO4)cnn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1977134
Phase	Preclinical
Structure Type	MOL
InChI Key	FFCFHBVSGILIJY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

532.5

MW (Da)

6.04

ALogP

HBA

HBD

115.8

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H19F3N6O3
MW	532.48
Aromatic Rings	5
Heavy Atoms	39
NP-Likeness	-1.35

Activity Summary

Ki 19 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	8.4	8.4	4.0	1
Platelet-derived growth factor receptor beta CHEMBL1913	Ki	8.1	8.1	7.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	7.9	7.9	12.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.9	7.9	12.6	1
NT-3 growth factor receptor CHEMBL5608	Ki	7.8	7.8	15.8	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Ki	7.8	7.8	15.8	1
Cyclin-dependent kinase 8 CHEMBL5719	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.5	7.5	31.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.3	7.3	50.1	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.2	7.2	63.1	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.0	7.0	100.0	1
Activated CDC42 kinase 1 CHEMBL4599	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.7	6.7	199.5	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.5	6.5	316.2	1
Aurora kinase B CHEMBL2185	Ki	6.0	6.0	1000.0	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	5.9	5.9	1258.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Platelet-derived growth factor receptor beta	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
BDNF/NT-3 growth factors receptor	Ki	=	12.59	nM	7.9	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...	-
Platelet-derived growth factor receptor alpha	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Cyclin-dependent kinase 8	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	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	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Activated CDC42 kinase 1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	316.23	nM	6.5	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...	-
Tyrosine-protein kinase receptor TYRO3	Ki	=	1258.93	nM	5.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Nek2	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