Compound Detail

CHEMBL491758

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Fc1cnc(Nc2ccccc2)nc1Nc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL491758
Phase	Preclinical
Structure Type	MOL
InChI Key	IOBVCHJTLVPPBR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

280.3

MW (Da)

4.10

ALogP

HBA

HBD

49.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C16H13FN4
MW	280.31
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-1.26

Activity Summary

Ki 67 meas. best 8.6

IC50 1 meas. best 7.1

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	8.6	8.6	2.5	1
Aurora kinase B CHEMBL2185	Ki	8.0	8.0	10.0	1
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	7.8	7.8	15.8	1
Aurora kinase A CHEMBL4722	Ki	7.6	7.6	25.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.6	7.6	25.1	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.1	7.1	79.4	1
Aurora kinase A CHEMBL4722	IC50	7.1	7.1	80.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.1	7.1	79.4	1
LIM domain kinase 1 CHEMBL3836	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.9	6.9	125.9	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.9	6.9	125.9	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	6.7	6.7	199.5	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase SYK CHEMBL2599	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 Fes/Fps CHEMBL5455	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase JAK3 CHEMBL2148	Ki	6.5	6.5	316.2	1
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	6.5	6.5	316.2	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	6.4	6.4	398.1	1
Cyclin-dependent kinase 2 CHEMBL301	Ki	6.4	6.4	398.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.4	6.4	398.1	1
NT-3 growth factor receptor CHEMBL5608	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.3	6.3	501.2	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Ki	6.2	6.2	631.0	1
Cyclin-dependent kinase 1 CHEMBL308	Ki	6.2	6.2	631.0	1
Interleukin-1 receptor-associated kinase 4 CHEMBL3778	Ki	6.2	6.2	631.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.2	6.2	631.0	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.1	6.1	794.3	1
Insulin receptor CHEMBL1981	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.1	6.1	794.3	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.1	6.1	794.3	1
Insulin-like growth factor 1 receptor CHEMBL1957	Ki	6.0	6.0	1000.0	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	6.0	6.0	1000.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.0	6.0	1000.0	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	5.9	5.9	1258.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase 17A CHEMBL4525	Ki	5.9	5.9	1258.9	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	5.8	5.8	1584.9	1
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.8	5.8	1584.9	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	5.8	5.8	1584.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	5.7	5.7	1995.3	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.7	5.7	1995.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.7	5.7	1995.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
CL	7.0	mL.min-1.g-1	Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Ribosomal protein S6 kinase beta-1	Ki	=	2.512	nM	8.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	10.0	nM	8.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase JAK2	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor-type tyrosine-protein kinase FLT3	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	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	IC50	=	80.0	nM	7.1	Inhibition of N-terminal flag-tagged Aurora A expressed in Escherichia coli BL21...	19402633
LIM domain kinase 1	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...	-
Tyrosine-protein kinase Fyn	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 8	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase ROS	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase SYK	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	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 JAK3	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 9	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
19402633	10.1021/jm9000314	Aurora kinase A	1
-	10.6019/CHEMBL3301361	ADMET	1
-	10.6019/CHEMBL3301361	No relevant target	1

Data from ChEMBL 36 via Core Engine