Compound Detail
CHEMBL2112577
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Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)nc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL2112577 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SRMUVNYIIOIOPC-URFQBADOSA-N |
3
Targets
6
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
5.22
ALogP
6
HBA
2
HBD
78.7
PSA (Ų)
0.38
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 6.46 | 6.46 | 344.0 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 5.93 | 5.93 | 1167.0 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 5.6 | 5.595 | 2511.9 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 150.0 | nM | - |
| Ke | 560.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 344.0 | nM | 6.46 | Binding affinity for Opioid receptor delta 1 was determined by inhibition of bin... | 10479286 |
| Delta-type opioid receptor | Ki | = | 346.74 | nM | 6.46 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Mu-type opioid receptor | Ki | = | 1167.0 | nM | 5.93 | Binding affinity for Opioid receptor mu 1 was determined by inhibition of bindin... | 10479286 |
| Mu-type opioid receptor | Ki | = | 1174.9 | nM | 5.93 | Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 2511.89 | nM | 5.6 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 2539.0 | nM | 5.59 | Binding affinity for Opioid receptor kappa 1 was determined by inhibition of bin... | 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 |
| 15743203 | 10.1021/jm049117e | Delta-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Mu-type opioid receptor | 1 |
| 15743203 | 10.1021/jm049117e | Kappa-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine