Compound Detail

CHEMBL1993941

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CCCn1cc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(F)c5)cc4)csc23)cn1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1993941
Phase	Preclinical
Structure Type	MOL
InChI Key	XBYVOPRDASFDMY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

486.6

MW (Da)

6.60

ALogP

HBA

HBD

97.9

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H23FN6OS
MW	486.58
Aromatic Rings	5
Heavy Atoms	35
NP-Likeness	-1.77

Activity Summary

Ki 52 meas. best 9.4

IC50 2 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	9.4	9.4	0.4	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	8.9	8.9	1.3	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.5	8.5	3.2	1
NT-3 growth factor receptor CHEMBL5608	Ki	8.5	8.5	3.2	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.4	8.4	4.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	8.3	8.3	5.0	1
Aurora kinase A CHEMBL4722	Ki	8.2	8.2	6.3	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	8.1	8.1	7.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.9	7.9	12.6	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	7.82	7.82	15.0	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.7	7.7	19.9	1
Hepatocyte growth factor receptor CHEMBL3717	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.7	7.7	19.9	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Fer CHEMBL3982	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.6	7.6	25.1	1
Aurora kinase B CHEMBL2185	IC50	7.51	7.51	31.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	7.5	7.5	31.6	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.2	7.2	63.1	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.0	7.0	100.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	7.0	7.0	100.0	1
Insulin receptor CHEMBL1981	Ki	6.9	6.9	125.9	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.9	6.9	125.9	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.8	6.8	158.5	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	6.8	6.8	158.5	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.7	6.7	199.5	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Fes/Fps CHEMBL5455	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.5	6.5	316.2	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.5	6.5	316.2	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.5	6.5	316.2	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	6.5	6.5	316.2	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	6.4	6.4	398.1	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.4	6.4	398.1	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	6.2	6.2	631.0	1
Receptor tyrosine-protein kinase erbB-4 CHEMBL3009	Ki	6.2	6.2	631.0	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	6.1	6.1	794.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.9	5.9	1258.9	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.9	5.9	1258.9	1
Protein-tyrosine kinase 2-beta CHEMBL5469	Ki	5.8	5.8	1584.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.8	5.8	1584.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.8	5.8	1584.9	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase N2 CHEMBL3032	Ki	5.7	5.7	1995.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	5260.0	ng.hr.mL-1	Mus musculus
CL	16.67	mL.min-1.kg-1	Mus musculus
F	52.0	%	Mus musculus
T1/2	0.8	hr	Mus musculus
Vd	1.2	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Vascular endothelial growth factor receptor 1	Ki	=	0.3981	nM	9.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Macrophage colony-stimulating factor 1 receptor	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NT-3 growth factor receptor	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	5.012	nM	8.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	7.943	nM	8.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	15.0	nM	7.82	Inhibition of KDR using 1 mM ATP by HTRF assay	22465635
Tyrosine-protein kinase Fyn	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Hepatocyte growth factor receptor	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase BTK	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fer	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	IC50	=	31.0	nM	7.51	Inhibition of Aurora B using 1 mM ATP by HTRF assay	22465635
Proto-oncogene tyrosine-protein kinase Src	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
22465635	10.1016/j.bmcl.2012.03.035	Mus musculus	6
22465635	10.1016/j.bmcl.2012.03.035	Aurora kinase B	2
22465635	10.1016/j.bmcl.2012.03.035	Vascular endothelial growth factor receptor 2	1
22465635	10.1016/j.bmcl.2012.03.035	Cytochrome P450 3A4	1
22465635	10.1016/j.bmcl.2012.03.035	HT-1080	1

Data from ChEMBL 36 via Core Engine