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Compound Detail

CHEMBL168811

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CC(C(=O)C1c2cccc(O)c2C(=O)c2c(O)cccc21)c1ccc(C(=O)c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL168811
Phase Preclinical
Structure Type MOL
InChI Key ZTMJNVOWAURVHX-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

462.5
MW (Da)
5.38
ALogP
5
HBA
2
HBD
91.7
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H22O5
MW 462.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness 0.25

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.05 6.05 900.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 9000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 900.0 nM 6.05 Concentration required to inhibit 50% growth of HaCaT cells 11262091
Unchecked IC50 = 9000.0 nM 5.05 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 2
11262091 10.1021/jm001073w No relevant target 1

Data from ChEMBL 36 via Core Engine