Compound Detail
CHEMBL217379
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CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL217379 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WRPLGMBDXVBPEG-VGXZEHLRSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
981.2
MW (Da)
-2.55
ALogP
12
HBA
14
HBD
416.1
PSA (Ų)
0.02
QED
3
Ro5 Violations
31
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.34
EC50 1 meas. best 4.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.45 | 7.45 | 35.4 | 1 |
| Mas-related G-protein coupled receptor member X2 CHEMBL5849 | EC50 | 4.24 | 4.24 | 58000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 4.6 | nM | 8.34 | In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell memb... | 12747782 |
| Delta-type opioid receptor | Ki | = | 8.5 | nM | 8.07 | In vitro binding affinity to human Opioid receptor delta 1 on CHO cell membranes... | 12747782 |
| Mu-type opioid receptor | Ki | = | 35.4 | nM | 7.45 | In vitro binding affinity to human Opioid receptor mu 1 on CHO cell membranes us... | 12747782 |
| Mas-related G-protein coupled receptor member X2 | EC50 | = | 58000.0 | nM | 4.24 | Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t... | 28288109 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28288109 | 10.1038/nchembio.2334 | Mas-related G-protein coupled receptor member X2 | 4 |
| 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 |
Data from ChEMBL 36 via Core Engine