Compound Detail

CHEMBL223460

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CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL223460
Phase	Preclinical
Structure Type	MOL
InChI Key	QTQUAHGXBLFSCH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

466.9

MW (Da)

2.96

ALogP

HBA

HBD

155.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C18H19ClN6O5S
MW	466.91
Aromatic Rings	2
Heavy Atoms	31
NP-Likeness	-1.25

Activity Summary

Ki 17 meas. best 7.9

EC50 2 meas. best 5.8

IC50 1 meas. best 7.82

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	7.9	7.88	12.6	2
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	7.82	7.82	15.0	1
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	7.8	7.8	15.8	1
Ribosomal protein S6 kinase alpha-3 CHEMBL2345	Ki	7.6	7.6	25.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	6.8	6.8	158.5	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	6.6	6.6	251.2	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	6.4	6.4	398.1	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.4	6.4	398.1	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.3	6.3	501.2	1
Glycogen synthase kinase-3 beta CHEMBL262	Ki	6.1	6.1	794.3	1
Ribosomal protein S6 kinase beta-1 CHEMBL4501	Ki	6.0	6.0	1000.0	1
5'-AMP-activated protein kinase catalytic subunit alpha-1 CHEMBL4045	Ki	5.8	5.8	1584.9	1
NCI-H1299 CHEMBL612255	EC50	5.8	5.8	1600.0	1
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.63	5.615	2330.0	2
HeLa CHEMBL399	EC50	5.57	5.57	2700.0	1
Mitogen-activated protein kinase kinase kinase kinase 2 CHEMBL5330	Ki	5.3	5.3	5011.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	5.2	5.2	6309.6	1
Serine/threonine-protein kinase TAO1 CHEMBL5261	Ki	5.2	5.2	6309.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase Chk1	Ki	=	12.59	nM	7.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	Ki	=	13.7	nM	7.86	Inhibition of recombinant Chk1	17352464
Serine/threonine-protein kinase Chk1	IC50	=	15.0	nM	7.82	Inhibition of recombinant Chk1	17352464
Macrophage colony-stimulating factor 1 receptor	Ki	=	15.85	nM	7.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase alpha-3	Ki	=	25.12	nM	7.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	251.19	nM	6.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	398.11	nM	6.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	501.19	nM	6.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 beta	Ki	=	794.33	nM	6.1	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Ribosomal protein S6 kinase beta-1	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
NCI-H1299	EC50	=	1600.0	nM	5.8	Inhibition of accumulation of H1299 cells in G2/M phase in presence of doxorubic...	17352464
5'-AMP-activated protein kinase catalytic subunit alpha-1	Ki	=	1584.89	nM	5.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK1	Ki	=	2330.0	nM	5.63	Inhibition of Plk1	17352464
Serine/threonine-protein kinase PLK1	Ki	=	2511.89	nM	5.6	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
HeLa	EC50	=	2700.0	nM	5.57	Cytotoxicity against HeLa cells in presence of doxorubicin by MTS assay	17352464
Mitogen-activated protein kinase kinase kinase kinase 2	Ki	=	5011.87	nM	5.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase TAO1	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	6309.57	nM	5.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-

Literature References

PubMed	DOI	Target Context	# Activities
17352464	10.1021/jm061247v	HeLa	3
17352464	10.1021/jm061247v	NCI-H1299	2
17352464	10.1021/jm061247v	SW-620	2
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Chk1	2
17352464	10.1021/jm061247v	Tyrosine-protein kinase ABL1	1
17352464	10.1021/jm061247v	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
17352464	10.1021/jm061247v	Hepatocyte growth factor receptor	1
17352464	10.1021/jm061247v	Casein kinase I isoform delta	1
17352464	10.1021/jm061247v	Calcium/calmodulin-dependent protein kinase type IV	1
17352464	10.1021/jm061247v	Casein kinase II	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase Chk2	1
17352464	10.1021/jm061247v	Cyclin-dependent kinase 5/CDK5 activator 1	1
17352464	10.1021/jm061247v	RAC-alpha serine/threonine-protein kinase	1
17352464	10.1021/jm061247v	RAC-beta serine/threonine-protein kinase	1
17352464	10.1021/jm061247v	RAC-gamma serine/threonine-protein kinase	1
17352464	10.1021/jm061247v	Aurora kinase A	1
17352464	10.1021/jm061247v	Aurora kinase B	1
17352464	10.1021/jm061247v	Tyrosine-protein kinase Blk	1
17352464	10.1021/jm061247v	Cyclin-dependent kinase 1	1
17352464	10.1021/jm061247v	Serine/threonine-protein kinase MRCK alpha	1

Data from ChEMBL 36 via Core Engine