Compound Detail
CHEMBL1355638
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CN(CC(=O)O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL1355638 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WASWOPUPHSYARB-BDTNDASRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
-0.93
ALogP
7
HBA
7
HBD
226.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.3
IC50 1 meas. best 8.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL3041 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 8.16 | 8.16 | 6.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.25 | 6.25 | 562.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.5 | nM | 9.3 | Displacement of [3H]DAMGO from calf thalamus membrane MOP by competitive binding... | 34995453 |
| Mu-type opioid receptor | IC50 | = | 6.9 | nM | 8.16 | Antagonist activity at guinea pig ileum MOP | 34995453 |
| Unchecked | Ki | = | 562.0 | nM | 6.25 | Displacement of [3H]DPDPE from calf frontal cortex membrane Delta-type opioid re... | 34995453 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Rattus norvegicus | 4 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mu-type opioid receptor | 3 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Mus musculus | 2 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Unchecked | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | Kappa-type opioid receptor | 1 |
| 34995453 | 10.1021/acs.jmedchem.0c01915 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine