Compound Detail

CHEMBL262433

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Cc1ccc(F)c(NC(=O)Nc2ccc(-c3nsc4ncnc(N)c34)cc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL262433
Phase	Preclinical
Structure Type	MOL
InChI Key	QKPLUKMJEKRAJD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

394.4

MW (Da)

4.43

ALogP

HBA

HBD

105.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H15FN6OS
MW	394.44
Aromatic Rings	4
Heavy Atoms	28
NP-Likeness	-2.06

Activity Summary

Ki 45 meas. best 8.8

IC50 6 meas. best 8.15

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.8	8.8	1.6	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.5	8.5	3.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	IC50	8.15	8.15	7.0	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.1	7.89	8.0	2
Vascular endothelial growth factor receptor 1 CHEMBL1868	IC50	8.0	8.0	10.0	1
Aurora kinase B CHEMBL2185	Ki	7.8	7.8	15.8	1
Angiopoietin-1 receptor CHEMBL4128	IC50	7.72	7.72	19.0	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.7	7.7	19.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.7	7.7	19.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.4	7.4	39.8	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.4	7.4	39.8	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.3	7.3	50.1	1
Serine/threonine-protein kinase NLK CHEMBL5364	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	7.17	7.17	68.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.1	7.1	79.4	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	7.0	7.0	100.0	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.0	7.0	100.0	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.8	6.8	158.5	1
Aurora kinase A CHEMBL4722	Ki	6.7	6.7	199.5	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.6	6.6	251.2	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.6	6.6	251.2	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.5	6.5	316.2	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	6.4	6.4	398.1	1
Ribosomal protein S6 kinase alpha-5 CHEMBL4237	Ki	6.4	6.4	398.1	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.3	6.3	501.2	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	6.3	6.3	501.2	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	6.1	6.1	794.3	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.1	6.1	794.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	6.0	6.0	1000.0	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.0	6.0	1000.0	1
MAP kinase-activated protein kinase 5 CHEMBL3094	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.9	5.9	1258.9	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	5.9	5.9	1258.9	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	5.9	5.9	1258.9	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.7	5.7	1995.3	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	5.7	5.7	1995.3	1
Casein kinase I isoform gamma-2 CHEMBL2543	Ki	5.5	5.5	3162.3	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	5.4	5.4	3981.1	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.3	5.3	5011.9	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.3	5.3	5011.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.3	5.3	5011.9	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.2	5.2	6309.6	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	5.2	5.2	6309.6	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	5.2	5.2	6309.6	1
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.1	5.1	7943.3	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	1064.99	ng.hr.mL-1	Mus musculus
CL	75.0	mL.min-1.kg-1	Mus musculus
F	48.0	%	Mus musculus
T1/2	0.2	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.585	nM	8.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	3.162	nM	8.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	IC50	=	7.0	nM	8.15	Inhibition of CKIT	16735117
Vascular endothelial growth factor receptor 2	IC50	=	8.0	nM	8.1	Inhibition of KDR	16735117
Vascular endothelial growth factor receptor 1	IC50	=	10.0	nM	8.0	Inhibition of FLT1	16735117
Aurora kinase B	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Angiopoietin-1 receptor	IC50	=	19.0	nM	7.72	Inhibition of TIE2	16735117
Vascular endothelial growth factor receptor 2	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	21.0	nM	7.68	Inhibition of KDR by cellular assay	16735117
Tyrosine-protein kinase receptor UFO	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase NLK	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	IC50	=	68.0	nM	7.17	Inhibition of FLT4	16735117
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
16735117	10.1016/j.bmcl.2006.05.057	Mus musculus	5
16735117	10.1016/j.bmcl.2006.05.057	Vascular endothelial growth factor receptor 2	2
16735117	10.1016/j.bmcl.2006.05.057	Mast/stem cell growth factor receptor Kit	1
16735117	10.1016/j.bmcl.2006.05.057	Vascular endothelial growth factor receptor 3	1
16735117	10.1016/j.bmcl.2006.05.057	Vascular endothelial growth factor receptor 1	1
16735117	10.1016/j.bmcl.2006.05.057	Angiopoietin-1 receptor	1

Data from ChEMBL 36 via Core Engine