Compound Detail
CHEMBL607393
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Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL607393 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZLPZVPOKOYQGI-QVDUQQMDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
4.41
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.12
Ki 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 7.12 | 7.12 | 76.0 | 1 |
| Opioid receptor CHEMBL2095192 | IC50 | 6.77 | 6.77 | 171.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | The compound was evaluated for binding affinity against Opioid receptor delta 1 ... | 1333013 |
| Cavia porcellus | IC50 | = | 76.0 | nM | 7.12 | Opiod agonistic activity against delta enriched smooth muscle preparation. | 1333013 |
| Opioid receptor | IC50 | = | 171.0 | nM | 6.77 | Compound was tested for agonistic activity against the opioid receptor in electr... | 1333013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1333013 | 10.1021/jm00101a009 | Mus musculus | 14 |
| 1333013 | 10.1021/jm00101a009 | Cavia porcellus | 4 |
| 1333013 | 10.1021/jm00101a009 | Opioid receptor | 1 |
| 1333013 | 10.1021/jm00101a009 | Mu-type opioid receptor | 1 |
| 1333013 | 10.1021/jm00101a009 | Delta-type opioid receptor | 1 |
| 1333013 | 10.1021/jm00101a009 | Kappa-type opioid receptor | 1 |
| 1333013 | 10.1021/jm00101a009 | Opioid receptors; mu & delta | 1 |
| 1333013 | 10.1021/jm00101a009 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine