Compound Detail
CHEMBL3084309
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N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
Basic Information
| ChEMBL ID | CHEMBL3084309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQYWDLSEPZPWJI-HPUZDQILSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
657.8
MW (Da)
1.26
ALogP
9
HBA
7
HBD
199.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.03
IC50 2 meas. best 10.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | IC50 | 10.13 | 10.13 | 0.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.03 | 8.755 | 0.9 | 2 |
| Cavia porcellus CHEMBL369 | IC50 | 7.88 | 7.88 | 13.3 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.84 | 7.84 | 14.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | IC50 | = | 0.0745 | nM | 10.13 | The compound was tested In vitro for the ability to inhibit electrically induced... | 2536436 |
| Delta-type opioid receptor | Ki | = | 0.94 | nM | 9.03 | The compound was tested for the ability to displace delta-receptor specific radi... | 2536436 |
| Delta-type opioid receptor | Ki | = | 3.27 | nM | 8.48 | The compound was tested for the ability to displace delta-receptor specific radi... | 2536436 |
| Cavia porcellus | IC50 | = | 13.3 | nM | 7.88 | The compound was tested In vitro for the ability to inhibit electrically induced... | 2536436 |
| Mu-type opioid receptor | Ki | = | 14.4 | nM | 7.84 | The compound was tested for the ability to displace Opioid receptor mu 1 specifi... | 2536436 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2536436 | 10.1021/jm00122a005 | Delta-type opioid receptor | 2 |
| 2536436 | 10.1021/jm00122a005 | Cavia porcellus | 1 |
| 2536436 | 10.1021/jm00122a005 | Mus musculus | 1 |
| 2536436 | 10.1021/jm00122a005 | Unchecked | 1 |
| 2536436 | 10.1021/jm00122a005 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine