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Compound Detail

CHEMBL388979

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O=C1C=CC(=O)N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388979
Phase Preclinical
Structure Type MOL
InChI Key MKRBAPNEJMFMHU-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

187.2
MW (Da)
1.11
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C11H9NO2
MW 187.20
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.33

Activity Summary

IC50 5 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.25 6.115 565.0 2
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 6.0 6.0 1000.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 5.29 5.29 5140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 565.0 nM 6.25 Inhibition of Escherichia coli MurA using UNAG and PEP as substrate preincubated... 30321804
Glycogen synthase kinase-3 IC50 = 1000.0 nM 6.0 Inhibition of rabbit GSK3 16279768
Unchecked IC50 = 1040.0 nM 5.98 Inhibition of Staphylococcus aureus MurA expressed in Escherichia coli using UNA... 30321804
Monoglyceride lipase IC50 = 5140.0 nM 5.29 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
30321804 10.1016/j.ejmech.2018.10.010 Unchecked 6
30523084 10.1126/science.aat9446 Plasmodium berghei 4
30523084 10.1126/science.aat9446 HepG2-CD81 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus fumigatus 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
17962024 10.1016/j.bmc.2007.08.030 Candida parapsilosis 2
17962024 10.1016/j.bmc.2007.08.030 Nakaseomyces glabratus 2
21481593 10.1016/j.bmc.2011.03.038 Trichophyton rubrum 2
30321804 10.1016/j.ejmech.2018.10.010 Cathepsin B 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

Data from ChEMBL 36 via Core Engine