Compound Detail
CHEMBL607339
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@H]4[C@@H](C2)N(CCc2ccccc2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL607339 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZEFONCRJOSMQGI-JKVWPPNKSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
448.6
MW (Da)
5.29
ALogP
3
HBA
2
HBD
48.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.66
IC50 2 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 7.66 | 7.66 | 21.9 | 1 |
| Cavia porcellus CHEMBL369 | IC50 | 6.76 | 6.76 | 174.0 | 1 |
| Mu-type opioid receptor CHEMBL4354 | Ki | 6.76 | 6.76 | 173.0 | 1 |
| Opioid receptor CHEMBL2095192 | IC50 | 6.75 | 6.75 | 179.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.58 | 5.58 | 2618.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 21.9 | nM | 7.66 | The compound was evaluated for binding affinity against Opioid receptor delta 1 ... | 1333013 |
| Cavia porcellus | IC50 | = | 174.0 | nM | 6.76 | Opiod agonistic activity against delta enriched smooth muscle preparation | 1333013 |
| Mu-type opioid receptor | Ki | = | 173.0 | nM | 6.76 | The compound was evaluated for binding affinity against opioid receptor mu in gu... | 1333013 |
| Opioid receptor | IC50 | = | 179.0 | nM | 6.75 | Compound was tested for agonistic activity against the opioid receptor in electr... | 1333013 |
| Kappa-type opioid receptor | Ki | = | 2618.0 | nM | 5.58 | The compound was evaluated for binding affinity against the opioid receptor kapp... | 1333013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1333013 | 10.1021/jm00101a009 | Cavia porcellus | 4 |
| 1333013 | 10.1021/jm00101a009 | Mus musculus | 3 |
| 1333013 | 10.1021/jm00101a009 | Mu-type opioid receptor | 2 |
| 1333013 | 10.1021/jm00101a009 | Delta-type opioid receptor | 2 |
| 1333013 | 10.1021/jm00101a009 | Opioid receptor | 1 |
| 1333013 | 10.1021/jm00101a009 | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine