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Compound Detail

CHEMBL3219170

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O=c1c2ccccc2sn1C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3219170
Phase Preclinical
Structure Type MOL
InChI Key KKUXIXMLNAPJIV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

233.3
MW (Da)
3.57
ALogP
3
HBA
0
HBD
22.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H15NOS
MW 233.34
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.74

Activity Summary

IC50 4 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL3321
 IC50 7.26 7.26 55.5 1
HeLa
CHEMBL399
 IC50 4.61 4.61 24800.0 1
SiHa
CHEMBL612542
 IC50 4.32 4.32 48300.0 1
SW480
CHEMBL612544
 IC50 4.31 4.31 48800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 55.5 nM 7.26 Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylgl... 31714779
HeLa IC50 = 24800.0 nM 4.61 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay -
SiHa IC50 = 48300.0 nM 4.32 Cytotoxicity against human SiHa cells after 72 hrs by MTT assay -
SW480 IC50 = 48800.0 nM 4.31 Cytotoxicity against human SW480 cells after 72 hrs by MTT assay -

Literature References

PubMed DOI Target Context # Activities
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus aureus 28
28159413 10.1016/j.bmcl.2017.01.027 Staphylococcus aureus 6
- 10.1039/C3MD00034F HeLa 5
28159413 10.1016/j.bmcl.2017.01.027 Candida parapsilosis 2
28159413 10.1016/j.bmcl.2017.01.027 Aspergillus fumigatus 2
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecalis 2
28159413 10.1016/j.bmcl.2017.01.027 Trichophyton mentagrophytes 2
28159413 10.1016/j.bmcl.2017.01.027 Sporothrix schenckii 2
28159413 10.1016/j.bmcl.2017.01.027 Cryptococcus neoformans 2
28159413 10.1016/j.bmcl.2017.01.027 Candida albicans 2
28159413 10.1016/j.bmcl.2017.01.027 Escherichia coli 2
28159413 10.1016/j.bmcl.2017.01.027 Pseudomonas aeruginosa 2
28159413 10.1016/j.bmcl.2017.01.027 Klebsiella pneumoniae 2
31714779 10.1021/acs.jmedchem.9b01679 Monoglyceride lipase 1
27073054 10.1016/j.bmc.2016.03.060 Mycolicibacterium smegmatis 1
27073054 10.1016/j.bmc.2016.03.060 Listeria monocytogenes 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus 1
27073054 10.1016/j.bmc.2016.03.060 Enterococcus faecium 1
27073054 10.1016/j.bmc.2016.03.060 Staphylococcus epidermidis 1
- 10.1039/C3MD00034F SiHa 1

Data from ChEMBL 36 via Core Engine