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Compound Detail

CHEMBL79233

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CCCc1c(CCC(=O)O)cccc1OCCCOc1cc(O)c(-c2cc[nH]n2)cc1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL79233
Phase Preclinical
Structure Type MOL
InChI Key QOBONSZOWLLZIW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
5.16
ALogP
5
HBA
3
HBD
104.7
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N2O5
MW 452.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 6.08 6.08 834.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 IC50 = 834.0 nM 6.08 Inhibition of [3H]Leukotriene B4 binding to human PMN 8057289

Literature References

PubMed DOI Target Context # Activities
8057289 10.1021/jm00041a021 Leukotriene B4 receptor 1 1

Data from ChEMBL 36 via Core Engine