Compound Detail
CHEMBL330984
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N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ncccc2c1
Basic Information
| ChEMBL ID | CHEMBL330984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NMHRYPDIQPXOOQ-ZXRKZBAXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
3.17
ALogP
6
HBA
4
HBD
137.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 7.14 | 7.14 | 72.9 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 5.0 | 5.0 | 9880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 72.9 | nM | 7.14 | Binding affinity against rat brain Opioid receptor mu 1 using [3H]DAMGO radiolig... | 15214786 |
| Delta-type opioid receptor | Ki | = | 9880.0 | nM | 5.0 | Binding affinity against rat brain opioid receptor delta 1 using [3H]DPDPE radio... | 15214786 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15214786 | 10.1021/jm030649p | Mu-type opioid receptor | 1 |
| 15214786 | 10.1021/jm030649p | Delta-type opioid receptor | 1 |
| 15214786 | 10.1021/jm030649p | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine