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Compound Detail

CHEMBL166549

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Nc1ccc(CC(=O)C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL166549
Phase Preclinical
Structure Type MOL
InChI Key HIBAKABFMSYTTR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
3.17
ALogP
5
HBA
3
HBD
100.6
PSA (Ų)
0.62
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 C22H17NO4
MW 359.38
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.42

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
ADMET
CHEMBL612558
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of LTB4 biosynthesis in bovine polymorphonuclear leukocytes using nor... 11262091
ADMET IC50 = 1200.0 nM 5.92 Concentration required to inhibit 50% growth of HaCaT cells 11262091

Literature References

PubMed DOI Target Context # Activities
11262091 10.1021/jm001073w ADMET 4
11262091 10.1021/jm001073w Unchecked 2
11262091 10.1021/jm001073w No relevant target 1

Data from ChEMBL 36 via Core Engine