Compound Detail
CHEMBL2373012
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2373012 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | ZGEZENMQCHYYOS-JRAGJKLTSA-N |
4
Targets
4
Activities
2
Assay Types
4
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1564.9
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.99
IC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.82 | 6.82 | 153.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.25 | 6.25 | 561.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.05 | 5.05 | 8890.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 206.0 | nM | Cavia porcellus |
| Ke | - | - | Cavia porcellus |
| Ke | - | - | Cricetulus griseus |
| Ke | 433.0 | nM | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 103.0 | nM | 6.99 | Compound was evaluated for the inhibition of [3H]DAGO([[3H]D-Ala,MePhe4,Glyol5]e... | 2876099 |
| Kappa-type opioid receptor | Ki | = | 153.0 | nM | 6.82 | Compound was evaluated for the inhibition of [3H]bremazocine binding to Opioid r... | 2876099 |
| Delta-type opioid receptor | Ki | = | 561.0 | nM | 6.25 | Compound was evaluated for the inhibition of [3H]DSLET([[3H]D-Ser2,Leu5,Thr6]enk... | 2876099 |
| Mu-type opioid receptor | IC50 | = | 8890.0 | nM | 5.05 | Compound was evaluated for the agonistic activity against Opioid receptor mu 1 i... | 2876099 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2876099 | 10.1021/jm00160a019 | Mu-type opioid receptor | 4 |
| 2876099 | 10.1021/jm00160a019 | Delta-type opioid receptor | 4 |
| 2876099 | 10.1021/jm00160a019 | Kappa-type opioid receptor | 4 |
| 2876099 | 10.1021/jm00160a019 | Cavia porcellus | 2 |
| 2876099 | 10.1021/jm00160a019 | Cricetinae gen. sp. | 1 |
| 2876099 | 10.1021/jm00160a019 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine