Compound Detail
CHEMBL336381
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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)CNC(=O)[C@@H](N)Cc1ccc(O)cc1
Basic Information
| ChEMBL ID | CHEMBL336381 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KSAGKPZDJHLHBS-AWSJBNSNSA-N |
7
Targets
18
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
870.0
MW (Da)
-0.11
ALogP
10
HBA
10
HBD
308.2
PSA (Ų)
0.04
QED
2
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.89
EC50 6 meas. best 8.7
IC50 5 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Gastrin/cholecystokinin type B receptor CHEMBL298 | Ki | 8.89 | 8.605 | 1.3 | 2 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 8.7 | 8.7 | 2.0 | 2 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Gastrin/cholecystokinin type B receptor CHEMBL298 | EC50 | 7.5 | 7.5 | 31.6 | 2 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 7.12 | 7.12 | 75.9 | 2 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.07 | 6.385 | 85.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 6.26 | 6.26 | 549.5 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.21 | 6.21 | 610.0 | 1 |
| Cholecystokinin receptor type A CHEMBL1901 | Ki | 6.06 | 6.06 | 870.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | IC50 | 5.38 | 5.38 | 4200.0 | 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 | 2 |
| 13678399 | 10.1021/jm0303103 | Delta-type opioid receptor | 1 |
| 13678399 | 10.1021/jm0303103 | Mu-type opioid receptor | 1 |
| 13678399 | 10.1021/jm0303103 | Cholecystokinin receptor type A | 1 |
| 13678399 | 10.1021/jm0303103 | Gastrin/cholecystokinin type B receptor | 1 |
Data from ChEMBL 36 via Core Engine