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Compound Detail

CHEMBL98521

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O=C(O)/C=C/c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL98521
Phase Preclinical
Structure Type MOL
InChI Key KKSDGJDHHZEWEP-SNAWJCMRSA-N
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

164.2
MW (Da)
1.49
ALogP
2
HBA
2
HBD
57.5
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 C9H8O3
MW 164.16
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.79

Activity Summary

IC50 4 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus IC50 = 180.0 nM 6.75 Antihemorrhagic activity in ddY mouse assessed as inhibition of Protobothrops fl... 21388814

Literature References

PubMed DOI Target Context # Activities
23391306 10.1021/jm3017865 D-amino-acid oxidase 5
19368353 10.1021/jf8034385 Radish 3
28415050 10.1016/j.ejmech.2017.03.061 No relevant target 2
15780639 10.1016/j.bmcl.2005.01.070 Mus musculus 2
19640715 10.1016/j.bmcl.2009.07.082 Unchecked 2
23391306 10.1021/jm3017865 D-aspartate oxidase 2
23391306 10.1021/jm3017865 Serine racemase 2
9786900 10.1074/jbc.273.44.28959 Monocarboxylate transporter 2 1
27411733 10.1021/acs.jmedchem.6b00698 Trypanosoma brucei brucei 1
- 10.1039/C3MD00251A RAW264.7 1
- 10.1039/C3MD00251A Unchecked 1
- 10.1039/C3MD00251A Mycolicibacterium smegmatis 1
- 10.1007/s00044-011-9938-0 Alpha-glucosidase MAL62 1
9857096 10.1021/jm980424s Quinone oxidoreductase 1
9786900 10.1074/jbc.273.44.28959 Monocarboxylate transporter 1 1
21167710 10.1016/j.bmcl.2010.11.091 Hydroxycarboxylic acid receptor 2 1
21388814 10.1016/j.bmc.2011.02.013 Mus musculus 1
19520580 10.1016/j.bmc.2009.05.042 Histone deacetylase 1
19056282 10.1016/j.bmc.2008.11.040 ADMET 1
12951092 10.1016/s0960-894x(03)00710-8 RBL-2H3 1

Data from ChEMBL 36 via Core Engine