Compound Detail
CHEMBL82177
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NC(CS[C@H](/C=C/C=C/C=C\C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL82177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYKYESRPYOZHHK-SLMIJLTQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.31
ALogP
5
HBA
4
HBD
120.8
PSA (Ų)
0.22
QED
0
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 8.38 | 8.38 | 4.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 4.16 | nM | 8.38 | Compound was evaluated for its activity in vitro with use of isolated guinea pig... | 2878081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2878081 | 10.1021/jm00162a010 | Cavia porcellus | 2 |
Data from ChEMBL 36 via Core Engine