Compound Detail
CHEMBL101316
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
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL101316 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEOYUWUCKZVWCZ-UAABGXCFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.7
MW (Da)
5.63
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | IC50 | 8.12 | 8.12 | 7.5 | 1 |
| Delta-type opioid receptor CHEMBL269 | IC50 | 7.88 | 7.88 | 13.1 | 1 |
| Mu-type opioid receptor CHEMBL270 | IC50 | 5.4 | 5.4 | 3992.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.22 | 5.22 | 6083.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | IC50 | = | 7.5 | nM | 8.12 | Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H... | 9288176 |
| Delta-type opioid receptor | IC50 | = | 13.1 | nM | 7.88 | Binding affinity for Opioid receptor delta 1 by the inhibition of binding of [3H... | 9288176 |
| Mu-type opioid receptor | IC50 | = | 3992.0 | nM | 5.4 | Binding affinity for Opioid receptor mu 1 by the inhibition of binding of [3H]DA... | 9288176 |
| Mu-type opioid receptor | IC50 | = | 6083.0 | nM | 5.22 | Binding affinity for micro receptors by the inhibition of binding of [3H]DAMGO t... | 9288176 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9288176 | 10.1021/jm970106d | Mu-type opioid receptor | 2 |
| 9288176 | 10.1021/jm970106d | Delta-type opioid receptor | 2 |
| 9288176 | 10.1021/jm970106d | Opioid receptors; mu & delta | 2 |
| 9288176 | 10.1021/jm970106d | Kappa-type opioid receptor | 1 |
| 9288176 | 10.1021/jm970106d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine