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Compound Detail

CHEMBL333273

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COc1cccc2c(CC(=O)N(C)CCc3ccccc3)cc(C(=O)O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333273
Phase Preclinical
Structure Type MOL
InChI Key XEBJVJRSTITNAT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

377.4
MW (Da)
3.79
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23NO4
MW 377.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.46

Activity Summary

IC50 1 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor
CHEMBL2095160
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor IC50 = 700.0 nM 6.16 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