Compound Detail
CHEMBL3327220
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NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3327220 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YGXYTRHKKXBBAH-OWIQAHIBSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
647.8
MW (Da)
2.44
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | IC50 | 9.07 | 9.07 | 0.8 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | IC50 | 7.57 | 7.57 | 27.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5425 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 0.85 | nM | 9.07 | Displacement of [3H]DAMGO from MOR in rat brain membranes | 25047937 |
| Delta-type opioid receptor | IC50 | = | 9.06 | nM | 8.04 | Displacement of [3H](Ile5,6)deltorphin-2 from DOR in rat brain membranes | 25047937 |
| Kappa-type opioid receptor | IC50 | = | 27.11 | nM | 7.57 | Displacement of [3H]nor-BNI from KOR in guinea pig brain membranes | 25047937 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25047937 | 10.1016/j.bmc.2014.06.056 | Mus musculus | 11 |
| 25047937 | 10.1016/j.bmc.2014.06.056 | Brain | 2 |
| 25047937 | 10.1016/j.bmc.2014.06.056 | Unchecked | 2 |
| 25047937 | 10.1016/j.bmc.2014.06.056 | Kappa-type opioid receptor | 1 |
| 25047937 | 10.1016/j.bmc.2014.06.056 | Delta-type opioid receptor | 1 |
| 25047937 | 10.1016/j.bmc.2014.06.056 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine