Compound Detail

CHEMBL2003657

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CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)nc4sccn34)cc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2003657
Phase	Preclinical
Structure Type	MOL
InChI Key	HMBDNAGIIDHKKM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

455.5

MW (Da)

4.39

ALogP

HBA

HBD

95.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C21H18FN5O2S2
MW	455.54
Aromatic Rings	5
Heavy Atoms	31
NP-Likeness	-1.56

Activity Summary

Ki 17 meas. best 7.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 9 CHEMBL4179	Ki	7.7	7.7	19.9	1
Serine/threonine-protein kinase D2 CHEMBL4900	Ki	7.6	7.6	25.1	1
Casein kinase I isoform delta CHEMBL2828	Ki	7.3	7.3	50.1	1
Epidermal growth factor receptor CHEMBL203	Ki	7.2	7.2	63.1	1
Tyrosine-protein kinase Fyn CHEMBL1841	Ki	7.1	7.1	79.4	1
Mitogen-activated protein kinase 8 CHEMBL2276	Ki	6.9	6.9	125.9	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Ki	6.3	6.3	501.2	1
Receptor tyrosine-protein kinase erbB-2 CHEMBL1824	Ki	6.2	6.2	631.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	6.0	6.0	1000.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	Ki	5.7	5.7	1995.3	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.6	5.6	2511.9	1
Vascular endothelial growth factor receptor 2 CHEMBL279	Ki	5.4	5.4	3981.1	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.3	5.3	5011.9	1
LIM domain kinase 1 CHEMBL3836	Ki	5.3	5.3	5011.9	1
Aurora kinase B CHEMBL2185	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase 1 CHEMBL4040	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase MRCK alpha CHEMBL4516	Ki	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 9	Ki	=	19.95	nM	7.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase D2	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Casein kinase I isoform delta	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Epidermal growth factor receptor	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Tyrosine-protein kinase Fyn	Ki	=	79.43	nM	7.1	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 ABL1	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Receptor tyrosine-protein kinase erbB-2	Ki	=	630.96	nM	6.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Fibroblast growth factor receptor 1	Ki	=	1995.26	nM	5.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase pim-1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 2	Ki	=	3981.07	nM	5.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
LIM domain kinase 1	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Vascular endothelial growth factor receptor 3	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Aurora kinase B	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase 1	Ki	=	7943.28	nM	5.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase MRCK alpha	Ki	=	10000.0	nM	5.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Data from ChEMBL 36 via Core Engine