Compound Detail
CHEMBL2112573
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]1c4nc5ccccc5c(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL2112573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGTDBBNDZCCUAV-RVLOQZQWSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
502.6
MW (Da)
5.31
ALogP
5
HBA
2
HBD
65.8
PSA (Ų)
0.40
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL269 | Ki | 7.14 | 7.14 | 72.4 | 2 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 6.57 | 6.57 | 269.1 | 2 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.51 | 6.51 | 308.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 73.0 | nM | 7.14 | Binding affinity for Opioid receptor delta 1 was determined by inhibition of bin... | 10479286 |
| Delta-type opioid receptor | Ki | = | 72.44 | nM | 7.14 | Binding affinity against Opioid receptor delta 1 from rat brain membranes using ... | 15743203 |
| Kappa-type opioid receptor | Ki | = | 272.0 | nM | 6.57 | Binding affinity for Opioid receptor kappa 1 was determined by inhibition of bin... | 10479286 |
| Kappa-type opioid receptor | Ki | = | 269.15 | nM | 6.57 | Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes... | 15743203 |
| Mu-type opioid receptor | Ki | = | 308.0 | nM | 6.51 | Binding affinity for Opioid receptor mu 1 was determined by inhibition of bindin... | 10479286 |
| Mu-type opioid receptor | Ki | = | 309.03 | nM | 6.51 | Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H... | 15743203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10479286 | 10.1021/jm990039i | Delta-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Mu-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Kappa-type opioid receptor | 1 |
| 10479286 | 10.1021/jm990039i | Opioid receptors; mu & delta | 1 |
| 10479286 | 10.1021/jm990039i | Unchecked | 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