Compound Detail

CHEMBL1242373

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Cc1cccc(NC(=O)Nc2ccc3c(c2)CCc2sc4ncnc(N)c4c2-3)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1242373
Phase	Preclinical
Structure Type	MOL
InChI Key	XLFYOIVELARSKP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

401.5

MW (Da)

4.99

ALogP

HBA

HBD

92.9

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C22H19N5OS
MW	401.50
Aromatic Rings	4
Heavy Atoms	29
NP-Likeness	-1.36

Activity Summary

Ki 55 meas. best 8.7

IC50 1 meas. best 6.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	8.7	8.7	2.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.2	8.2	6.3	1
Tyrosine-protein kinase receptor UFO CHEMBL4895	Ki	7.8	7.8	15.8	1
Serine/threonine-protein kinase NLK CHEMBL5364	Ki	7.7	7.7	19.9	1
Ephrin type-A receptor 2 CHEMBL2068	Ki	7.5	7.5	31.6	1
Aurora kinase B CHEMBL2185	Ki	7.5	7.5	31.6	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	7.4	7.4	39.8	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.3	7.3	50.1	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	7.2	7.2	63.1	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	7.2	7.2	63.1	1
Homeodomain-interacting protein kinase 4 CHEMBL1075167	Ki	7.1	7.1	79.4	1
MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204	Ki	7.1	7.1	79.4	1
Aurora kinase A CHEMBL4722	Ki	7.1	7.1	79.4	1
Rho-associated protein kinase 2 CHEMBL2973	Ki	7.1	7.1	79.4	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	6.9	6.9	125.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	6.82	6.82	151.4	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	6.8	6.8	158.5	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	6.7	6.7	199.5	1
BDNF/NT-3 growth factors receptor CHEMBL4898	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	6.6	6.6	251.2	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	6.6	6.6	251.2	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	6.5	6.5	316.2	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.5	6.5	316.2	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	6.4	6.4	398.1	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.3	6.3	501.2	1
Serine/threonine-protein kinase pim-2 CHEMBL4523	Ki	6.3	6.3	501.2	1
LIM domain kinase 1 CHEMBL3836	Ki	6.2	6.2	631.0	1
Focal adhesion kinase 1 CHEMBL2695	Ki	6.2	6.2	631.0	1
Rho-associated protein kinase 1 CHEMBL3231	Ki	6.1	6.1	794.3	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.1	6.1	794.3	1
Dual specificity protein kinase CLK2 CHEMBL4225	Ki	6.0	6.0	1000.0	1
High affinity nerve growth factor receptor CHEMBL2815	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	Ki	5.9	5.9	1258.9	1
Tyrosine-protein kinase SYK CHEMBL2599	Ki	5.8	5.8	1584.9	1
Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase PLK3 CHEMBL4897	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
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	5.6	5.6	2511.9	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	5.6	5.6	2511.9	1
Casein kinase I isoform gamma-1 CHEMBL2426	Ki	5.6	5.6	2511.9	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.5	5.5	3162.3	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.5	5.5	3162.3	1
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.5	5.5	3162.3	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	5.5	5.5	3162.3	1
MAP/microtubule affinity-regulating kinase 3 CHEMBL5600	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.4	5.4	3981.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Receptor-type tyrosine-protein kinase FLT3	Ki	=	1.995	nM	8.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 1	Ki	=	6.31	nM	8.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase receptor UFO	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase NLK	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ephrin type-A receptor 2	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	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	=	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...	-
Vascular endothelial growth factor receptor 2	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Homeodomain-interacting protein kinase 4	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
MAP kinase-interacting serine/threonine-protein kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Rho-associated protein kinase 2	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase A	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity protein kinase CLK4	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	IC50	=	151.36	nM	6.82	Inhibition of KDR	17293140
Vascular endothelial growth factor receptor 3	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17293140	10.1016/j.jmgm.2006.12.001	Vascular endothelial growth factor receptor 2	1

Data from ChEMBL 36 via Core Engine