Compound Detail
CHEMBL153466
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CC(C)[C@H](NC(=O)[C@H]1CSSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](CC(=O)O)C(=O)N1)C(=O)NCC(N)=O
Basic Information
| ChEMBL ID | CHEMBL153466 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | YOZBAOXLTILTGR-PXIRGPTDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
802.9
MW (Da)
-1.94
ALogP
12
HBA
10
HBD
301.2
PSA (Ų)
0.09
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL3222 | IC50 | 9.64 | 9.64 | 0.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 9.06 | 9.06 | 0.9 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.53 | 8.53 | 3.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.29 | 8.29 | 5.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 0.23 | nM | 9.64 | Inhibitory activity against Mouse vas deferens smooth muscle | - |
| Delta-type opioid receptor | IC50 | = | 0.87 | nM | 9.06 | Binding affinity against delta receptor with [3H][p-Cl-Phe4]-DPDPE | - |
| Mu-type opioid receptor | IC50 | = | 2.98 | nM | 8.53 | Inhibitory activity against Guinea pig ileum smooth muscle | - |
| Mu-type opioid receptor | IC50 | = | 5.15 | nM | 8.29 | Binding affinity against Opioid receptor mu 1 with [3H]CTOP | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81195-1 | Mu-type opioid receptor | 2 |
| - | 10.1016/S0960-894X(01)81195-1 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine