Compound Detail
CHEMBL82239
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NC(CCC(=O)NC(CS[C@H](/C=C/C=C/C=C\C/C=C/C1CCCCC1)[C@@H](O)CCCC(=O)O)C(=O)NCC(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL82239 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWYCQIKPBQWBGL-LIYDUXIYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
637.8
MW (Da)
2.78
ALogP
8
HBA
7
HBD
216.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | EC50 | 9.28 | 8.875 | 0.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | EC50 | = | 0.52 | nM | 9.28 | Compound was evaluated for its activity in vitro with use of isolated guinea pig... | 2878081 |
| Cavia porcellus | EC50 | = | 3.37 | nM | 8.47 | 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 | 3 |
Data from ChEMBL 36 via Core Engine