Compound Detail
CHEMBL2112571
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Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL2112571 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPGRMDVWLCPNDV-NZHOUOPXSA-N |
4
Targets
4
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.55
ALogP
6
HBA
2
HBD
78.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
IC50 1 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 7.66 | 7.66 | 22.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 75.0 | nM | - |
| Ke | 30.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 4.0 | nM | 8.4 | Inhibition of contraction (agonistic activity) of guinea pig ileum(GPI) at 1 uM ... | 10479286 |
| Kappa-type opioid receptor | Ki | = | 11.0 | nM | 7.96 | Binding affinity for Opioid receptor kappa 1 was determined by inhibition of bin... | 10479286 |
| Delta-type opioid receptor | Ki | = | 16.0 | nM | 7.8 | Binding affinity for Opioid receptor delta 1 was determined by inhibition of bin... | 10479286 |
| Mu-type opioid receptor | Ki | = | 22.0 | nM | 7.66 | Binding affinity for Opioid receptor mu 1 was determined by inhibition of bindin... | 10479286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479286 | 10.1021/jm990039i | Delta-type opioid receptor | 3 |
| 10479286 | 10.1021/jm990039i | Mu-type opioid receptor | 3 |
| 10479286 | 10.1021/jm990039i | Unchecked | 2 |
| 10479286 | 10.1021/jm990039i | Kappa-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Mus musculus | 1 |
| 10479286 | 10.1021/jm990039i | Cavia porcellus | 1 |
| 10479286 | 10.1021/jm990039i | Opioid receptors; mu & delta | 1 |
Data from ChEMBL 36 via Core Engine