Compound Detail
CHEMBL5079877
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CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5079877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FLGXLGYYBCCTEZ-JVIFUBOQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
1740.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.85
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at mouse KOR expressed in HEK293 cell assessed as inhibition of... | 34162205 |
| Kappa-type opioid receptor | Ki | = | 3200.0 | nM | 5.5 | Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membr... | 34162205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34162205 | 10.1021/acs.jmedchem.1c00158 | Kappa-type opioid receptor | 3 |
Data from ChEMBL 36 via Core Engine