Compound Detail

CHEMBL248757

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N#Cc1ncc2nc1OCCCCOc1cc(NCc3cncs3)c(Cl)cc1NC(=O)N2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL248757
Phase	Preclinical
Structure Type	MOL
InChI Key	AZTMYWWWILJAKW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

471.9

MW (Da)

4.27

ALogP

HBA

HBD

134.1

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	C20H18ClN7O3S
MW	471.93
Aromatic Rings	3
Heavy Atoms	32
NP-Likeness	-1.27

Activity Summary

Ki 53 meas. best 8.9

EC50 1 meas. best 4.23

IC50 1 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage colony-stimulating factor 1 receptor CHEMBL1844	Ki	8.9	8.9	1.3	1
Serine/threonine-protein kinase Chk1 CHEMBL4630	Ki	8.4	8.4	4.0	2
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	8.4	8.4	4.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Ki	7.3	7.3	50.1	1
Mitogen-activated protein kinase kinase kinase kinase 4 CHEMBL6166	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase 3 CHEMBL4708	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase PLK4 CHEMBL3788	Ki	7.2	7.2	63.1	1
Serine/threonine-protein kinase BRSK1 CHEMBL5650	Ki	6.9	6.9	125.9	1
STE20-like serine/threonine-protein kinase CHEMBL4202	Ki	6.8	6.8	158.5	1
Maternal embryonic leucine zipper kinase CHEMBL4578	Ki	6.7	6.7	199.5	1
Glycogen synthase kinase-3 alpha CHEMBL2850	Ki	6.04	6.02	911.0	2
Ribosomal protein S6 kinase alpha-4 CHEMBL3125	Ki	6.02	6.02	949.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Ki	6.0	5.975	1000.0	2
Serine/threonine-protein kinase PLK3 CHEMBL4897	Ki	6.0	5.98	1000.0	2
5'-AMP-activated protein kinase subunit beta-1 CHEMBL3847	Ki	5.81	5.81	1539.0	1
Unchecked CHEMBL612545	Ki	5.72	5.705	1911.0	2
Aurora kinase B CHEMBL2185	Ki	5.7	5.7	1995.3	1
SRSF protein kinase 1 CHEMBL4375	Ki	5.64	5.62	2307.0	2
Interleukin-1 receptor-associated kinase 1 CHEMBL3357	Ki	5.52	5.51	3011.0	2
Cyclin-dependent kinase 2 CHEMBL301	Ki	5.51	5.505	3088.0	2
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	Ki	5.5	5.5	3162.3	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Ki	5.5	5.485	3162.3	2
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766	Ki	5.46	5.46	3482.0	1
RAC-alpha serine/threonine-protein kinase CHEMBL4282	Ki	5.43	5.415	3698.0	2
MAP kinase-activated protein kinase 2 CHEMBL2208	Ki	5.41	5.405	3886.0	2
Serine/threonine-protein kinase MARK2 CHEMBL3831	Ki	5.4	5.385	3981.1	2
RAC-beta serine/threonine-protein kinase CHEMBL2431	Ki	5.32	5.31	4800.0	2
Lymphokine-activated killer T-cell-originated protein kinase CHEMBL4896	Ki	5.3	5.29	5011.9	2
Vascular endothelial growth factor receptor 3 CHEMBL1955	Ki	5.2	5.185	6309.6	2
Serine/threonine-protein kinase PLK1 CHEMBL3024	Ki	5.2	5.19	6309.6	2
Mitogen-activated protein kinase 12 CHEMBL4674	Ki	5.2	5.2	6309.6	1
Mitogen-activated protein kinase 13 CHEMBL2939	Ki	5.17	5.17	6812.0	1
RAC-gamma serine/threonine-protein kinase CHEMBL4816	Ki	5.14	5.12	7157.0	2
Serine/threonine-protein kinase Sgk2 CHEMBL5794	Ki	5.1	5.1	7943.3	1
Serine/threonine-protein kinase Sgk1 CHEMBL2343	Ki	5.09	5.09	8176.0	1
Serine/threonine-protein kinase pim-1 CHEMBL2147	Ki	5.04	5.02	9182.0	2
HeLa CHEMBL399	EC50	4.23	4.23	59300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage colony-stimulating factor 1 receptor	Ki	=	1.259	nM	8.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase Chk1	IC50	=	4.0	nM	8.4	Inhibition of Chk1	17935989
Serine/threonine-protein kinase Chk1	Ki	=	4.0	nM	8.4	Inhibition of Chk1	17935989
Serine/threonine-protein kinase Chk1	Ki	=	3.981	nM	8.4	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Ki	=	50.12	nM	7.3	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mitogen-activated protein kinase kinase kinase kinase 4	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase 3	Ki	=	63.1	nM	7.2	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase BRSK1	Ki	=	125.89	nM	6.9	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
STE20-like serine/threonine-protein kinase	Ki	=	158.49	nM	6.8	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Maternal embryonic leucine zipper kinase	Ki	=	199.53	nM	6.7	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	911.0	nM	6.04	Inhibition of GSK3 alpha	17935989
Ribosomal protein S6 kinase alpha-4	Ki	=	949.0	nM	6.02	Inhibition of MSK2	17935989
Serine/threonine-protein kinase PLK3	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Glycogen synthase kinase-3 alpha	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Mast/stem cell growth factor receptor Kit	Ki	=	1000.0	nM	6.0	PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na...	-
Serine/threonine-protein kinase PLK3	Ki	=	1085.0	nM	5.96	Inhibition of PLK3	17935989
Mast/stem cell growth factor receptor Kit	Ki	=	1119.0	nM	5.95	Inhibition of c-kit	17935989
5'-AMP-activated protein kinase subunit beta-1	Ki	=	1539.0	nM	5.81	Inhibition of AMPK	17935989
Unchecked	Ki	=	1911.0	nM	5.72	Inhibition of AUR2	17935989

Literature References

PubMed	DOI	Target Context	# Activities
17935989	10.1016/j.bmcl.2007.09.063	Unchecked	9
17935989	10.1016/j.bmcl.2007.09.063	Serine/threonine-protein kinase Chk1	2
17935989	10.1016/j.bmcl.2007.09.063	Homeodomain-interacting protein kinase 2	2
17935989	10.1016/j.bmcl.2007.09.063	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
17935989	10.1016/j.bmcl.2007.09.063	HeLa	1
17935989	10.1016/j.bmcl.2007.09.063	Mitogen-activated protein kinase 12	1
17935989	10.1016/j.bmcl.2007.09.063	Serine/threonine-protein kinase PLK1	1
17935989	10.1016/j.bmcl.2007.09.063	Lymphokine-activated killer T-cell-originated protein kinase	1
17935989	10.1016/j.bmcl.2007.09.063	5'-AMP-activated protein kinase subunit beta-1	1
17935989	10.1016/j.bmcl.2007.09.063	RAC-beta serine/threonine-protein kinase	1
17935989	10.1016/j.bmcl.2007.09.063	Serine/threonine-protein kinase MARK2	1
17935989	10.1016/j.bmcl.2007.09.063	Ribosomal protein S6 kinase alpha-4	1
17935989	10.1016/j.bmcl.2007.09.063	Molecular identity unknown	1
17935989	10.1016/j.bmcl.2007.09.063	MAP kinase-activated protein kinase 2	1
17935989	10.1016/j.bmcl.2007.09.063	RAC-alpha serine/threonine-protein kinase	1
17935989	10.1016/j.bmcl.2007.09.063	Interleukin-1 receptor-associated kinase 1	1
17935989	10.1016/j.bmcl.2007.09.063	Cyclin-dependent kinase 2	1
17935989	10.1016/j.bmcl.2007.09.063	NCI-H1299	1
17935989	10.1016/j.bmcl.2007.09.063	SRSF protein kinase 1	1
17935989	10.1016/j.bmcl.2007.09.063	Serine/threonine-protein kinase PLK3	1

Data from ChEMBL 36 via Core Engine