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Compound Detail

CHEMBL223342

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O=C1C=CC(=O)N1CCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL223342
Phase Preclinical
Structure Type MOL
InChI Key YDGBGLKCFQULNS-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

201.2
MW (Da)
1.15
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11NO2
MW 201.22
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.24

Activity Summary

IC50 3 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.7 5.7 2000.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 5.12 5.12 7610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 2000.0 nM 5.7 Inhibition of rabbit GSK3 16279768
Monoglyceride lipase IC50 = 7610.0 nM 5.12 Displacement of [3H]2-OG from human MGL by liquid scintillation counting 19583260

Literature References

PubMed DOI Target Context # Activities
17962024 10.1016/j.bmc.2007.08.030 Candida albicans 23
21481593 10.1016/j.bmc.2011.03.038 Aspergillus fumigatus 2
21481593 10.1016/j.bmc.2011.03.038 Trichophyton rubrum 2
21481593 10.1016/j.bmc.2011.03.038 Cryptococcus neoformans 2
21481593 10.1016/j.bmc.2011.03.038 Saccharomyces cerevisiae 2
21481593 10.1016/j.bmc.2011.03.038 Candida tropicalis 2
21481593 10.1016/j.bmc.2011.03.038 Candida albicans 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus flavus 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus niger 2
21481593 10.1016/j.bmc.2011.03.038 Trichophyton mentagrophytes 2
21481593 10.1016/j.bmc.2011.03.038 Nannizzia gypsea 2
17962024 10.1016/j.bmc.2007.08.030 Candida tropicalis 2
17962024 10.1016/j.bmc.2007.08.030 Kluyveromyces marxianus 2
17962024 10.1016/j.bmc.2007.08.030 Pichia kudriavzevii 2
17962024 10.1016/j.bmc.2007.08.030 NON-PROTEIN TARGET 2
17962024 10.1016/j.bmc.2007.08.030 Clavispora lusitaniae 2
17962024 10.1016/j.bmc.2007.08.030 Candida parapsilosis 2
17962024 10.1016/j.bmc.2007.08.030 Nakaseomyces glabratus 2
19583260 10.1021/jm900461w Monoglyceride lipase 1
19583260 10.1021/jm900461w Fatty-acid amide hydrolase 1 1

Data from ChEMBL 36 via Core Engine