Compound Detail
CHEMBL405190
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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)[C@@H](C)NC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)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 | CHEMBL405190 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | AQXYHKIZMZEAGF-ZKSYIDMUSA-N |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
1375.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.82
IC50 2 meas. best 8.62
EC50 1 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.21 | 8.21 | 6.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.39 | 6.39 | 407.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.15 | nM | 9.82 | Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membra... | 10893307 |
| Mu-type opioid receptor | IC50 | = | 2.38 | nM | 8.62 | Agonistic activity towards Opioid receptors in the guinea pig ileum | 12747782 |
| Cavia porcellus | IC50 | = | 2.38 | nM | 8.62 | Tested for agonist or antagonist properties in guinea pig ileum by (GPI) assay. | 10893307 |
| Kappa-type opioid receptor | EC50 | = | 6.1 | nM | 8.21 | Human Opioid receptor kappa 1 mediated stimulation of [35S]- GTPgammaS binding i... | 10893307 |
| Mu-type opioid receptor | Ki | = | 67.0 | nM | 7.17 | Binding affinity towards cloned human Opioid receptor mu 1 in CHO cell membranes... | 10893307 |
| Delta-type opioid receptor | Ki | = | 407.0 | nM | 6.39 | Binding affinity towards cloned human Opioid receptor delta 1 in CHO cell membra... | 10893307 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893307 | 10.1021/jm990442p | Kappa-type opioid receptor | 2 |
| 12747782 | 10.1021/jm020125+ | Mu-type opioid receptor | 1 |
| 10893307 | 10.1021/jm990442p | Mu-type opioid receptor | 1 |
| 10893307 | 10.1021/jm990442p | Delta-type opioid receptor | 1 |
| 10893307 | 10.1021/jm990442p | Opioid receptors; mu/kappa/delta | 1 |
| 10893307 | 10.1021/jm990442p | Unchecked | 1 |
| 10893307 | 10.1021/jm990442p | Cavia porcellus | 1 |
Data from ChEMBL 36 via Core Engine