Compound Detail

CHEMBL1968590

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CNC(=O)C=Cc1cnc(N)c2c(-c3ccc4sc(C)nc4c3)csc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1968590
Phase	Preclinical
Structure Type	MOL
InChI Key	XNEPVLVYFUGJLF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

380.5

MW (Da)

4.22

ALogP

HBA

HBD

80.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H16N4OS2
MW	380.50
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-1.24

Activity Summary

Ki 36 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.4	8.4	4.0	1
Vascular endothelial growth factor receptor 1 CHEMBL1868	Ki	8.2	8.2	6.3	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	8.2	8.2	6.3	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	7.7	7.7	19.9	1
Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041	Ki	7.7	7.7	19.9	1
Fibroblast growth factor receptor 3 CHEMBL2742	Ki	7.6	7.6	25.1	1
Tyrosine-protein kinase Lyn CHEMBL3905	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Blk CHEMBL2250	Ki	7.5	7.5	31.6	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.5	7.5	31.6	1
Tyrosine-protein kinase FRK CHEMBL4223	Ki	7.4	7.4	39.8	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	7.3	7.3	50.1	1
Tyrosine-protein kinase Lck CHEMBL258	Ki	7.1	7.1	79.4	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	7.0	7.0	100.0	1
Tyrosine-protein kinase Srms CHEMBL5703	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase D3 CHEMBL2595	Ki	6.7	6.7	199.5	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.7	6.7	199.5	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.5	6.5	316.2	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.3	6.3	501.2	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	6.3	6.3	501.2	1
Aurora kinase B CHEMBL2185	Ki	6.2	6.2	631.0	1
Misshapen-like kinase 1 CHEMBL5518	Ki	6.2	6.2	631.0	1
Tyrosine-protein kinase BTK CHEMBL5251	Ki	6.2	6.2	631.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	Ki	6.2	6.2	631.0	1
LIM domain kinase 1 CHEMBL3836	Ki	6.0	6.0	1000.0	1
Tyrosine-protein kinase receptor TYRO3 CHEMBL5314	Ki	6.0	6.0	1000.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Ki	5.9	5.9	1258.9	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	5.6	5.6	2511.9	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	5.5	5.5	3162.3	1
Serine/threonine-protein kinase Nek2 CHEMBL3835	Ki	5.5	5.5	3162.3	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.4	5.4	3981.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	5.3	5.3	5011.9	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	5.3	5.3	5011.9	1
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.2	5.2	6309.6	1
Dual specificity protein kinase CLK4 CHEMBL4203	Ki	5.1	5.1	7943.3	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	6.31	nM	8.2	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...	-
Proto-oncogene tyrosine-protein kinase receptor Ret	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lyn	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	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Blk	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	31.62	nM	7.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase FRK	Ki	=	39.81	nM	7.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase ABL1	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Lck	Ki	=	79.43	nM	7.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	100.0	nM	7.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Srms	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D3	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	316.23	nM	6.5	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine