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Compound Detail

CHEMBL3706723

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CN(CCc1ccccc1)C(=O)Cn1cc(C(=O)O)c2c(OCc3ccccc3)cccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3706723
Phase Preclinical
Structure Type MOL
InChI Key PWCPJKIYPSJPPM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

442.5
MW (Da)
4.62
ALogP
4
HBA
1
HBD
71.8
PSA (Ų)
0.41
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N2O4
MW 442.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.87

Activity Summary

IC50 2 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor
CHEMBL2095160
 IC50 8.84 8.265 1.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor IC50 = 1.45 nM 8.84 LTB4 receptor binding from radioligand binding assay using guinea pig spleen cel... 8809164
Leukotriene B4 receptor IC50 = 20.3 nM 7.69 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