Compound Detail
CHEMBL2178090
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL2178090 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | NXHQOFJMQKJPHO-ABTFIVDISA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.7
MW (Da)
0.16
ALogP
7
HBA
6
HBD
188.1
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.18
Ki 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.36 | 7.36 | 44.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.18 | 7.18 | 66.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.2833 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 44.0 | nM | 7.36 | Displacement of [3H]DAMGO from mu opioid receptor in Wistar rat brain membranes | 22957923 |
| Mu-type opioid receptor | EC50 | = | 66.0 | nM | 7.18 | Agonist activity at mu opioid receptor in Wistar rat brain membranes after 60 mi... | 22957923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22957923 | 10.1021/jm300836n | Mu-type opioid receptor | 5 |
| 22957923 | 10.1021/jm300836n | Delta-type opioid receptor | 2 |
| 22957923 | 10.1021/jm300836n | Brain | 1 |
Data from ChEMBL 36 via Core Engine