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Compound Detail

CHEMBL287899

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Basic Information

ChEMBL ID CHEMBL287899
Phase Preclinical
Structure Type MOL
InChI Key GGOZGYRTNQBSSA-UHFFFAOYSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

111.1
MW (Da)
0.49
ALogP
3
HBA
2
HBD
53.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H5NO2
MW 111.10
Aromatic Rings 1
Heavy Atoms 8
NP-Likeness -0.41

Activity Summary

IC50 1 meas. best 5.94
Ki 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D-amino-acid oxidase
CHEMBL5485
 IC50 5.94 5.94 1150.0 1
Mushroom tyrosinase
CHEMBL6066154
 Ki 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D-amino-acid oxidase IC50 = 1150.0 nM 5.94 Inhibition of human recombinant DAAO after 30 mins by plate reader analysis 23566269
Mushroom tyrosinase Ki = 22000.0 nM 4.66 Binding affinity to mushroom Tyrosinase using L-DOPA as substrate assessed as in... 37487307

Literature References

PubMed DOI Target Context # Activities
25240614 10.1016/j.bmcl.2014.08.060 Leishmania donovani 3
23566269 10.1021/jm400095b D-amino-acid oxidase 2
21189019 10.1021/jm101266s Tyrosinase 1
37487307 10.1016/j.ejmech.2023.115672 Mushroom tyrosinase 1
25240614 10.1016/j.bmcl.2014.08.060 THP-1 1
23566269 10.1021/jm400095b ADMET 1
23547652 10.1021/jm301769u Histone deacetylase 1 1
23547652 10.1021/jm301769u Histone deacetylase 6 1
23547652 10.1021/jm301769u Histone deacetylase 8 1
21189019 10.1021/jm101266s Polyunsaturated fatty acid 5-lipoxygenase 1
6694165 10.1021/jm00368a010 P388 1
21189019 10.1021/jm101266s Stromelysin-1 1
21189019 10.1021/jm101266s Interstitial collagenase 1
21189019 10.1021/jm101266s Nitric oxide synthase, inducible 1
21189019 10.1021/jm101266s Lethal factor 1
21189019 10.1021/jm101266s Neutrophil collagenase 1
21189019 10.1021/jm101266s 72 kDa type IV collagenase 1
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
18262415 10.1016/j.bmcl.2008.01.081 Vibrio harveyi 1

Data from ChEMBL 36 via Core Engine