Compound Detail
CHEMBL2369477
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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)C1CCC(NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2369477 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAIRFOQGLNOTNA-RLVFPQNXSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
1614.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.04
IC50 1 meas. best 5.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.04 | 7.955 | 9.1 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.93 | 6.745 | 117.0 | 2 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.86 | 5.79 | 1370.0 | 2 |
| Opioid receptors; mu/kappa/delta CHEMBL2095181 | IC50 | 5.39 | 5.39 | 4090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 9.1 | nM | 8.04 | Compound was tested for binding affinity towards kappa opioid receptor in guinea... | 8097539 |
| Kappa-type opioid receptor | Ki | = | 13.4 | nM | 7.87 | Compound was tested for binding affinity towards kappa opioid receptor in guinea... | 8097539 |
| Mu-type opioid receptor | Ki | = | 117.0 | nM | 6.93 | Compound was tested for binding affinity towards mu-opioid receptor in rat foreb... | 8097539 |
| Mu-type opioid receptor | Ki | = | 275.0 | nM | 6.56 | Compound was tested for binding affinity towards mu-opioid receptor in rat foreb... | 8097539 |
| Delta-type opioid receptor | Ki | = | 1370.0 | nM | 5.86 | Compound was tested for binding affinity towards delta-opioid receptor in rat fo... | 8097539 |
| Delta-type opioid receptor | Ki | = | 1910.0 | nM | 5.72 | Compound was tested for binding affinity towards delta-opioid receptor in rat fo... | 8097539 |
| Opioid receptors; mu/kappa/delta | IC50 | = | 4090.0 | nM | 5.39 | Opioid receptor activity in guinea pig ileum assay | 8097539 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8097539 | 10.1021/jm00060a018 | Opioid receptors; mu/kappa/delta | 3 |
| 8097539 | 10.1021/jm00060a018 | Kappa-type opioid receptor | 2 |
| 8097539 | 10.1021/jm00060a018 | Mu-type opioid receptor | 2 |
| 8097539 | 10.1021/jm00060a018 | Delta-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine