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Compound Detail

CHEMBL336428

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O=C1c2c(O)cccc2C(C(=O)/C=C/c2ccccc2)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336428
Phase Preclinical
Structure Type MOL
InChI Key OHOVLBYFGZHAMC-OUKQBFOZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.06
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16O4
MW 356.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.63

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arachidonate 5-lipoxygenase
CHEMBL2980
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arachidonate 5-lipoxygenase IC50 = 17000.0 nM 4.77 Inhibitory activity against 5-lipoxygenase (inhibition of 5-HETE and LTB4 biosyn... 8258834

Literature References

PubMed DOI Target Context # Activities
8258834 10.1021/jm00077a015 Arachidonate 5-lipoxygenase 1
8258834 10.1021/jm00077a015 ADMET 1
8258834 10.1021/jm00077a015 Unchecked 1

Data from ChEMBL 36 via Core Engine