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Compound Detail

CHEMBL126200

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CCCCCOc1cccc2c(CC(=O)N(C)CCc3ccccc3)cc(C(=O)O)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126200
Phase Preclinical
Structure Type MOL
InChI Key CZUYXBVQHOWGJJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
5.35
ALogP
3
HBA
1
HBD
66.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31NO4
MW 433.55
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor
CHEMBL2095160
 IC50 9.22 8.635 0.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor IC50 = 0.6 nM 9.22 LTB4 receptor binding from radioligand binding assay using guinea pig spleen cel... 8809164
Leukotriene B4 receptor IC50 = 9.0 nM 8.05 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