Compound Detail
CHEMBL218327
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CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL218327 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KKPFQTRKARZYLE-YKEIYGJZSA-N |
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
960.1
MW (Da)
1.50
ALogP
10
HBA
10
HBD
308.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 8.56
IC50 6 meas. best 9.0
Ki 4 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 8.56 | 8.555 | 2.8 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.23 | 8.23 | 5.9 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 7.86 | 7.86 | 13.8 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.54 | 7.54 | 28.8 | 2 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 7.15 | 7.15 | 71.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 6.28 | 6.28 | 524.8 | 2 |
| Cholecystokinin receptor type A CHEMBL1901 | IC50 | 5.96 | 5.96 | 1096.5 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16686530 | 10.1021/jm050921q | Delta-type opioid receptor | 6 |
| 16686530 | 10.1021/jm050921q | Mu-type opioid receptor | 6 |
| 16686530 | 10.1021/jm050921q | Gastrin/cholecystokinin type B receptor | 5 |
| 16686530 | 10.1021/jm050921q | Cholecystokinin receptor type A | 3 |
Data from ChEMBL 36 via Core Engine