Compound Detail
CHEMBL392206
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C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=O)CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
Basic Information
| ChEMBL ID | CHEMBL392206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBGXJQBCQGQXFQ-JURIQKAMSA-N |
4
Targets
10
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
833.0
MW (Da)
2.28
ALogP
9
HBA
7
HBD
215.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.96
IC50 4 meas. best 8.63
Ki 2 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 8.63 | 8.63 | 2.3 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.21 | 8.21 | 6.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | EC50 | 7.96 | 7.96 | 11.0 | 2 |
| Delta-type opioid receptor CHEMBL236 | IC50 | 7.88 | 7.88 | 13.2 | 1 |
| Mu-opioid receptor CHEMBL5430 | IC50 | 7.02 | 7.02 | 95.0 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 6.96 | 6.955 | 110.0 | 2 |
| Delta-type opioid receptor CHEMBL3222 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17927164 | 10.1021/jm061465o | Delta-type opioid receptor | 6 |
| 17927164 | 10.1021/jm061465o | Mu-type opioid receptor | 5 |
| 17927164 | 10.1021/jm061465o | Mu-opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine