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Compound Detail

CHEMBL132745

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O=C1c2c(O)cccc2C(C(=O)CCc2ccc(OCc3ccccc3)cc2)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132745
Phase Preclinical
Structure Type MOL
InChI Key DQYRWCQTZASFMX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
5.56
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H24O5
MW 464.52
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 0.27

Activity Summary

IC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Arachidonate 5-lipoxygenase
CHEMBL2980
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Arachidonate 5-lipoxygenase IC50 = 2000.0 nM 5.7 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