Compound Detail
CHEMBL23325
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NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL23325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLNBZYKOBLAYTJ-BDTNDASRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
-1.19
ALogP
6
HBA
7
HBD
220.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.2
Ki 1 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 6.2 | 6.2 | 633.0 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 5.15 | 5.15 | 7143.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 7.17 | nM | 8.14 | Ability to displace [3H]DAMGO from mu opioid receptor | 12657261 |
| Mu-type opioid receptor | IC50 | = | 633.0 | nM | 6.2 | Ability to inhibit electrically induced contractions of guinea pig ileum having ... | 12657261 |
| Delta-type opioid receptor | IC50 | = | 7143.0 | nM | 5.15 | Ability to inhibit electrically induced contractions of mouse vas deferens havin... | 12657261 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Delta-type opioid receptor | 4 |
| 12657261 | 10.1016/s0960-894x(03)00110-0 | Mu-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine