Compound Detail
CHEMBL63188
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL63188 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ILBHHEXPXBRSKB-FWEHEUNISA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
711.8
MW (Da)
-1.62
ALogP
9
HBA
10
HBD
293.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.04
EC50 1 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 8.04 | 8.04 | 9.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.39 | 7.39 | 40.6 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 6.86 | 6.86 | 137.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.39 | 6.39 | 404.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 9.1 | nM | 8.04 | In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes... | 12747782 |
| Mu-type opioid receptor | Ki | = | 40.6 | nM | 7.39 | In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes us... | 12747782 |
| Kappa-type opioid receptor | EC50 | = | 137.0 | nM | 6.86 | Agonist activity at KOR (unknown origin) by Glo sensor assay | 28288109 |
| Kappa-type opioid receptor | Ki | = | 404.0 | nM | 6.39 | In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell memb... | 12747782 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28288109 | 10.1038/nchembio.2334 | Mas-related G-protein coupled receptor member X2 | 5 |
| 12747782 | 10.1021/jm020125+ | Kappa-type opioid receptor | 1 |
| 12747782 | 10.1021/jm020125+ | Mu-type opioid receptor | 1 |
| 12747782 | 10.1021/jm020125+ | Delta-type opioid receptor | 1 |
| 12747782 | 10.1021/jm020125+ | Opioid receptors; mu/kappa/delta | 1 |
| 28288109 | 10.1038/nchembio.2334 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine