Compound Detail
CHEMBL55164
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CCCc1c(OCCCCCOc2cc3c(cc2C(C)=O)CC[C@H](C(=O)O)O3)ccc(C(C)=O)c1O
Basic Information
| ChEMBL ID | CHEMBL55164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGGYJWZYDAROFF-XMMPIXPASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
5.16
ALogP
7
HBA
2
HBD
119.4
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Kd 1 meas. best 6.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cavia porcellus CHEMBL369 | Kd | 6.1 | 6.1 | 794.3 | 1 |
| Cysteinyl leukotriene receptor CHEMBL2094254 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 100.0 | nM | 7.0 | In vitro activity to inhibit leukotriene D4 induced contraction of guinea pig il... | 2547071 |
| Cavia porcellus | Kd | = | 794.33 | nM | 6.1 | In vitro activity to inhibit leukotriene D4 induced contraction of guinea pig tr... | 2547071 |
| Cysteinyl leukotriene receptor | IC50 | = | 8000.0 | nM | 5.1 | In vitro activity to inhibit binding of [3H]- leukotriene D4 to receptor sites i... | 2547071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2547071 | 10.1021/jm00128a028 | Cavia porcellus | 6 |
| 2547071 | 10.1021/jm00128a028 | Cysteinyl leukotriene receptor | 1 |
Data from ChEMBL 36 via Core Engine