Compound Detail
CHEMBL109554
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cccc(C)c1C[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL109554 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | CFAAVEWLIQGTCN-GVAUOCQISA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
0.45
ALogP
7
HBA
7
HBD
199.9
PSA (Ų)
0.16
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.21
Ki 2 meas. best 8.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.9 | 8.9 | 1.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.75 | 7.75 | 17.7 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.21 | 6.21 | 624.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.09 | 6.09 | 808.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.25 | nM | 8.9 | Binding affinity was determined towards Opioid receptor mu 1 in rat brain synapt... | 11212102 |
| Delta-type opioid receptor | Ki | = | 17.7 | nM | 7.75 | Binding affinity was determined towards Opioid receptor delta 1 in rat brain syn... | 11212102 |
| Delta-type opioid receptor | IC50 | = | 624.0 | nM | 6.21 | In vitro inhibitory activity was determined against Opioid receptor delta 1 in m... | 11212102 |
| Mu-type opioid receptor | IC50 | = | 808.0 | nM | 6.09 | In vitro inhibitory activity was determined against Opioid receptor mu 1 in guin... | 11212102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11212102 | 10.1016/s0960-894x(00)00665-x | Mu-type opioid receptor | 3 |
| 11212102 | 10.1016/s0960-894x(00)00665-x | Delta-type opioid receptor | 2 |
| 11212102 | 10.1016/s0960-894x(00)00665-x | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine