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Compound Detail

CHEMBL296869

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CCCCCCCCCCOc1cc2oc3ccc(C(=O)O)cc3c(=O)c2cc1CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296869
Phase Preclinical
Structure Type MOL
InChI Key YMZFVEJCCKYUOL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
6.18
ALogP
5
HBA
2
HBD
114.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32O7
MW 468.55
Aromatic Rings 3
Heavy Atoms 34
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 6.08 832.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leukotriene B4 receptor 1 IC50 = 832.0 nM 6.08 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

Data from ChEMBL 36 via Core Engine