Compound Detail
CHEMBL414904
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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]1CNC(=O)C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL414904 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | PCMNBYSOCRMMCE-SUJAYCGQSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1503.8
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.88
EC50 1 meas. best 8.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3614 | Ki | 8.88 | 8.88 | 1.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Kappa-type opioid receptor CHEMBL3614 | EC50 | 8.38 | 8.38 | 4.2 | 1 |
| Delta-type opioid receptor CHEMBL3222 | Ki | 5.15 | 5.15 | 7070.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 1.33 | nM | 8.88 | Binding affinity towards Opioid receptor kappa 1 expressed in CHO cells was dete... | 14711314 |
| Mu-type opioid receptor | Ki | = | 2.09 | nM | 8.68 | Binding affinity towards Opioid receptor mu 1 expressed in CHO cells was determi... | 14711314 |
| Kappa-type opioid receptor | EC50 | = | 4.19 | nM | 8.38 | Inhibition of forskolin-stimulated adenylyl cyclase activity by compound in CHO ... | 14711314 |
| Delta-type opioid receptor | Ki | = | 7070.0 | nM | 5.15 | Binding affinity towards opioid receptor delta 1 expressed in CHO cells was dete... | 14711314 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14711314 | 10.1021/jm030298e | Kappa-type opioid receptor | 2 |
| 14711314 | 10.1021/jm030298e | Mu-type opioid receptor | 1 |
| 14711314 | 10.1021/jm030298e | Delta-type opioid receptor | 1 |
| 14711314 | 10.1021/jm030298e | Opioid receptors; mu/kappa/delta | 1 |
Data from ChEMBL 36 via Core Engine