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Compound Detail

CHEMBL321113

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O=C(O)Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL321113
Phase Preclinical
Structure Type MOL
InChI Key IXLRLZOYKJERRA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
1.86
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.67
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 C16H12O5
MW 284.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.95

Activity Summary

IC50 1 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arachidonate 5-lipoxygenase
CHEMBL2980
 IC50 4.66 4.66 22000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arachidonate 5-lipoxygenase IC50 = 22000.0 nM 4.66 5-LO inhibitory activity, measured by production of 5-hydroxyeicosatetraenoic ac... 9276024

Literature References

PubMed DOI Target Context # Activities
9276024 10.1021/jm9701785 Molecular identity unknown 1
9276024 10.1021/jm9701785 Arachidonate 5-lipoxygenase 1
9276024 10.1021/jm9701785 HaCaT 1

Data from ChEMBL 36 via Core Engine