Compound Detail
CHEMBL329996
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL329996 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZEXLJFNSKAHNFH-ZVVXMFRTSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
610.7
MW (Da)
1.67
ALogP
6
HBA
6
HBD
183.6
PSA (Ų)
0.14
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.33
Ki 1 meas. best 7.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.27 | 7.27 | 54.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 54.0 | nM | 7.27 | Binding affinity towards Opioid receptor mu 1 | 11133084 |
| Mu-type opioid receptor | IC50 | = | 470.0 | nM | 6.33 | Concentration required for inhibition of [3H]DAMGO binding to Opioid receptor mu... | 11133084 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133084 | 10.1016/s0960-894x(00)00562-x | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine