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Compound Detail

CHEMBL125646

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CN(CCc1ccccc1)C(=O)Cc1cc(/C=C/C(=O)O)cc2c(OCc3ccccc3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125646
Phase Preclinical
Structure Type MOL
InChI Key UAWFJOWDWMHFOB-FOCLMDBBSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

479.6
MW (Da)
5.76
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29NO4
MW 479.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.33

Activity Summary

IC50 2 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor
CHEMBL2095160
 IC50 9.24 8.845 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor IC50 = 0.58 nM 9.24 LTB4 receptor binding from radioligand binding assay using guinea pig spleen cel... 8809164
Leukotriene B4 receptor IC50 = 3.55 nM 8.45 LTB4 receptor binding from radioligand binding assay using human intact neutroph... 8809164

Literature References

PubMed DOI Target Context # Activities
8809164 10.1021/jm950699x Leukotriene B4 receptor 2

Data from ChEMBL 36 via Core Engine