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Compound Detail

CHEMBL1836724

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CC(=O)Nc1ccc(-c2cc3ncnc(SCC(=O)O)c3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836724
Phase Preclinical
Structure Type MOL
InChI Key NHXNHCQTGVIMIV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.49
ALogP
6
HBA
2
HBD
92.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3O3S2
MW 359.43
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.66

Activity Summary

IC50 2 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase 17B
CHEMBL3980
 IC50 7.64 7.64 23.0 1
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase 17B IC50 = 23.0 nM 7.64 Inhibition of N-terminal His-tagged STK17B kinase domain (25 to 329 residues) (u... 33215924
Mitogen-activated protein kinase kinase kinase 8 IC50 = 180.0 nM 6.75 Inhibition of TPL2 21862328

Literature References

PubMed DOI Target Context # Activities
33215924 10.1021/acs.jmedchem.0c01174 Serine/threonine-protein kinase 17B 3
21862328 10.1016/j.bmcl.2011.07.069 Unchecked 2
21862328 10.1016/j.bmcl.2011.07.069 Serine/threonine-protein kinase RIO1 1
21862328 10.1016/j.bmcl.2011.07.069 Epidermal growth factor receptor 1
21862328 10.1016/j.bmcl.2011.07.069 Casein kinase I isoform alpha 1
21862328 10.1016/j.bmcl.2011.07.069 Serine/threonine-protein kinase Chk1 1
21862328 10.1016/j.bmcl.2011.07.069 Glycogen synthase kinase-3 beta 1
21862328 10.1016/j.bmcl.2011.07.069 Aurora kinase A 1
21862328 10.1016/j.bmcl.2011.07.069 Cyclin-dependent kinase 2/cyclin A 1
21862328 10.1016/j.bmcl.2011.07.069 Tyrosine-protein kinase JAK3 1
21862328 10.1016/j.bmcl.2011.07.069 Serine/threonine-protein kinase 3 1
21862328 10.1016/j.bmcl.2011.07.069 Serine/threonine-protein kinase MARK1 1
21862328 10.1016/j.bmcl.2011.07.069 Mitogen-activated protein kinase kinase kinase 8 1
21862328 10.1016/j.bmcl.2011.07.069 Proto-oncogene tyrosine-protein kinase Src 1
21862328 10.1016/j.bmcl.2011.07.069 Tyrosine-protein kinase Lck 1
21862328 10.1016/j.bmcl.2011.07.069 Serine/threonine-protein kinase PAK 4 1
21862328 10.1016/j.bmcl.2011.07.069 Fibroblast growth factor receptor 1 1
21862328 10.1016/j.bmcl.2011.07.069 Serine/threonine-protein kinase Chk2 1
21862328 10.1016/j.bmcl.2011.07.069 Hepatocyte growth factor receptor 1
21862328 10.1016/j.bmcl.2011.07.069 Serine/threonine-protein kinase Nek2 1

Data from ChEMBL 36 via Core Engine