Compound Detail
CHEMBL2371282
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NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL2371282 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | LCKZFWNZLABYEW-XQUALCHDSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
597.7
MW (Da)
-1.76
ALogP
8
HBA
9
HBD
267.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.46 | 6.46 | 346.0 | 1 |
| Mus musculus CHEMBL375 | IC50 | 5.96 | 5.96 | 1090.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.03 | 5.03 | 9290.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 1.24 | nM | Cavia porcellus |
| Ke | 1.13 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.2 | nM | 8.92 | Binding affinity against opioid receptor mu by displacement of radioligand [3H]D... | 2537427 |
| Cavia porcellus | IC50 | = | 346.0 | nM | 6.46 | Concentration of compound to inhibit 50% (IC50) electrically evoked contractions... | 2537427 |
| Mus musculus | IC50 | = | 1090.0 | nM | 5.96 | Concentration of compound to inhibit 50% (IC50) electrically evoked contractions... | 2537427 |
| Delta-type opioid receptor | Ki | = | 9290.0 | nM | 5.03 | Binding affinity against opioid receptor delta by displacement of radioligand [3... | 2537427 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2537427 | 10.1021/jm00123a035 | Mu-type opioid receptor | 3 |
| 2537427 | 10.1021/jm00123a035 | Cavia porcellus | 3 |
| 2537427 | 10.1021/jm00123a035 | Mus musculus | 3 |
| 2537427 | 10.1021/jm00123a035 | Delta-type opioid receptor | 2 |
| 2537427 | 10.1021/jm00123a035 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine