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Compound Detail

CHEMBL48068

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CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)O)c2)cc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48068
Phase Preclinical
Structure Type MOL
InChI Key CMMZAOHHIRUNGK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

454.6
MW (Da)
6.15
ALogP
4
HBA
2
HBD
100.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34O6
MW 454.56
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leukotriene B4 receptor 1
CHEMBL3911
 IC50 6.68 6.68 210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 IC50 = 210.0 nM 6.68 Inhibition of specific binding of LTB4 ( 0.1 nM) to receptors on intact human ne... 8389876

Literature References

PubMed DOI Target Context # Activities
8389876 10.1021/jm00064a006 Leukotriene B4 receptor 1 2
2170647 10.1021/jm00172a019 Leukotriene B4 receptor 1 2
2170648 10.1021/jm00172a020 Leukotriene B4 receptor 2
2170648 10.1021/jm00172a020 Leukotriene B4 receptor 1 1

Data from ChEMBL 36 via Core Engine