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Compound Detail

CHEMBL167090

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O=C1C2=C(CCC=C2O)C(C(=O)CC2CCCCC2)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167090
Phase Preclinical
Structure Type MOL
InChI Key HKDJQWOVWXEXOQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
4.74
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.82
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 C22H24O4
MW 352.43
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.92

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1700.0 nM 5.77 Concentration required to inhibit 50% growth of HaCaT cells 11262091
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor... 11262091

Literature References

PubMed DOI Target Context # Activities
11262091 10.1021/jm001073w Unchecked 2
11262091 10.1021/jm001073w ADMET 1
11262091 10.1021/jm001073w No relevant target 1

Data from ChEMBL 36 via Core Engine