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Compound Detail

CHEMBL225037

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CN1C(=O)C=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL225037
Phase Preclinical
Structure Type MOL
InChI Key SEEYREPSKCQBBF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

111.1
MW (Da)
-0.46
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C5H5NO2
MW 111.10
Aromatic Rings 0
Heavy Atoms 8
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3
CHEMBL2095188
 IC50 5.3 5.3 5000.0 1
Monoglyceride lipase
CHEMBL4191
 IC50 4.61 4.61 24500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 IC50 = 5000.0 nM 5.3 Inhibition of rabbit GSK3 16279768
Monoglyceride lipase IC50 = 24500.0 nM 4.61 Displacement of [3H]2-OG from human MGL by liquid scintillation counting 19583260

Literature References

PubMed DOI Target Context # Activities
21481593 10.1016/j.bmc.2011.03.038 Trichophyton mentagrophytes 2
21481593 10.1016/j.bmc.2011.03.038 Trichophyton rubrum 2
21481593 10.1016/j.bmc.2011.03.038 Nannizzia gypsea 2
21481593 10.1016/j.bmc.2011.03.038 Candida albicans 2
21481593 10.1016/j.bmc.2011.03.038 Candida tropicalis 2
21481593 10.1016/j.bmc.2011.03.038 Saccharomyces cerevisiae 2
21481593 10.1016/j.bmc.2011.03.038 Cryptococcus neoformans 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus fumigatus 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus flavus 2
21481593 10.1016/j.bmc.2011.03.038 Aspergillus niger 2
38843656 10.1016/j.bmc.2024.117786 HT-29 1
16279768 10.1021/jm040895g Glycogen synthase kinase-3 1
38843656 10.1016/j.bmc.2024.117786 RKO 1
38843656 10.1016/j.bmc.2024.117786 HCT-116 1
21481593 10.1016/j.bmc.2011.03.038 ADMET 1
21481593 10.1016/j.bmc.2011.03.038 SF-268 1
21481593 10.1016/j.bmc.2011.03.038 NCI-H460 1
21481593 10.1016/j.bmc.2011.03.038 MCF7 1
19583260 10.1021/jm900461w Fatty-acid amide hydrolase 1 1
19583260 10.1021/jm900461w Monoglyceride lipase 1

Data from ChEMBL 36 via Core Engine