Compound Detail
CHEMBL5071625
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
Basic Information
| ChEMBL ID | CHEMBL5071625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WEJHFJXWIBZZTQ-AHUOXLFJSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
1790.2
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.35
Ki 1 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL4329 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Kappa-type opioid receptor CHEMBL4329 | EC50 | 7.35 | 6.6 | 45.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.1 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 21.0 | nM | 7.68 | Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membr... | 34162205 |
| Kappa-type opioid receptor | EC50 | = | 45.0 | nM | 7.35 | Agonist activity at mouse KOR expressed in HEK293 cell assessed as inhibition of... | 34162205 |
| Kappa-type opioid receptor | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at EGFP-tagged mouse KOR expressed in HEK293 cells co-expressin... | 34162205 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34162205 | 10.1021/acs.jmedchem.1c00158 | Kappa-type opioid receptor | 7 |
| 34162205 | 10.1021/acs.jmedchem.1c00158 | ADMET | 5 |
| 34162205 | 10.1021/acs.jmedchem.1c00158 | Mus musculus | 4 |
| 34162205 | 10.1021/acs.jmedchem.1c00158 | Mu-type opioid receptor | 1 |
| 34162205 | 10.1021/acs.jmedchem.1c00158 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine