Compound Detail
CHEMBL407389
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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]1CCCN1C(=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 | CHEMBL407389 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | FWFMDUHCMOVSLZ-IQGCOZKPSA-N |
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
1401.7
MW (Da)
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.57
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.57 | 8.345 | 2.7 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.135 | 380.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 5.06 | 5.06 | 8800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 244.0 | nM | Cavia porcellus |
| Ke | 494.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 2.7 | nM | 8.57 | Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membra... | 10893307 |
| Kappa-type opioid receptor | Ki | = | 7.5 | nM | 8.12 | Binding affinity at Opioid receptor kappa 1 by to cloned human opioid receptors ... | 10893307 |
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Antagonist activity determined in the [35S]GTP-gamma-S, binding assay relative t... | 10893307 |
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Antagonist activity determined in the [35S]GTP-gamma-S, binding assay relative t... | 10893307 |
| Mu-type opioid receptor | Ki | = | 5700.0 | nM | 5.24 | Binding affinity towards cloned human Opioid receptor mu 1 in CHO cell membranes... | 10893307 |
| Delta-type opioid receptor | Ki | = | 8800.0 | nM | 5.06 | 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 | Unchecked | 3 |
| 10893307 | 10.1021/jm990442p | Kappa-type opioid receptor | 2 |
| 10893307 | 10.1021/jm990442p | Cavia porcellus | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine