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Compound Detail

CHEMBL267472

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CCCc1c(O)ccc2c1CCO2

Basic Information

ChEMBL ID CHEMBL267472
Phase Preclinical
Structure Type MOL
InChI Key XPYXHTWKHKYDRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

178.2
MW (Da)
2.28
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H14O2
MW 178.23
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness 0.78

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 1000.0 nM 6.0 Inhibitory activity against Leukotriene (LTB4) biosynthesis in isolated human po... 2709371

Literature References

PubMed DOI Target Context # Activities
2709371 10.1021/jm00125a014 Homo sapiens 1
2709371 10.1021/jm00125a014 No relevant target 1

Data from ChEMBL 36 via Core Engine