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Compound Detail

CHEMBL167957

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O=C1C2=C(CCC=C2O)C(C(=O)C(c2ccccc2)c2ccccc2)c2cccc(O)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL167957
Phase Preclinical
Structure Type MOL
InChI Key OTIUZGDYAQEUHW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
5.61
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H22O4
MW 422.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.67

Activity Summary

IC50 2 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 1100.0 nM 5.96 Concentration required to inhibit 50% growth of HaCaT cells 11262091
Unchecked IC50 = 7000.0 nM 5.16 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