Compound Detail
CHEMBL171089
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C[S+]([O-])CC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NC12CC3CC(CC(C3)C1)C2
Basic Information
| ChEMBL ID | CHEMBL171089 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CJFCROIOTXWTIJ-XTELBDPVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
665.9
MW (Da)
1.44
ALogP
7
HBA
6
HBD
185.7
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 7.66 | 7.66 | 22.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Opioid receptors; mu/kappa/delta | IC50 | = | 22.0 | nM | 7.66 | In vitro opioid inhibitory activity against in guinea pig ileum | 2872334 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2872334 | 10.1021/jm00156a003 | Mus musculus | 4 |
| 2872334 | 10.1021/jm00156a003 | Opioid receptors; mu/kappa/delta | 3 |
Data from ChEMBL 36 via Core Engine