Compound Detail
CHEMBL285954
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CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](Sc1ccc(C(=O)O)cc1)[C@@H](O)CCCC(=O)O
Basic Information
| ChEMBL ID | CHEMBL285954 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKJINWOACFYDQN-RBVMPENBSA-N |
4
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
472.6
MW (Da)
6.66
ALogP
4
HBA
3
HBD
94.8
PSA (Ų)
0.10
QED
1
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.52
Kd 1 meas. best 6.3
Ki 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 CHEMBL5645 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Cysteinyl leukotriene receptor 2 CHEMBL4330 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Cysteinyl leukotriene receptor 1 CHEMBL1798 | IC50 | 6.36 | 6.36 | 440.0 | 1 |
| Cavia porcellus CHEMBL369 | Kd | 6.3 | 6.3 | 501.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cysteinyl leukotriene receptor 1 | Ki | = | 100.0 | nM | 7.0 | Compound was evaluated for its binding affinity on guinea-pig ileum | - |
| Cysteinyl leukotriene receptor 2 | IC50 | = | 300.0 | nM | 6.52 | Antagonist activity at human CysLT2 receptor expressed in HEK293 cells assessed ... | 25408836 |
| Cysteinyl leukotriene receptor 1 | IC50 | = | 440.0 | nM | 6.36 | Antagonist activity at human CysLT1 receptor expressed in CHO cells assessed as ... | 25408836 |
| Cavia porcellus | Kd | = | 501.19 | nM | 6.3 | Compound was evaluated for its agonist activity on guinea-pig ileum, value expre... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80009-8 | Cavia porcellus | 1 |
| - | 10.1016/S0960-894X(00)80009-8 | Cysteinyl leukotriene receptor 1 | 1 |
| 25408836 | 10.1021/ml500298y | Cysteinyl leukotriene receptor 2 | 1 |
| 25408836 | 10.1021/ml500298y | Cysteinyl leukotriene receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine