Compound Detail
CHEMBL3787016
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
Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCc1c([nH]c2ccccc12)C3
Basic Information
| ChEMBL ID | CHEMBL3787016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRHCIINEVDJAOZ-NODVFIEMSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.6
MW (Da)
4.07
ALogP
3
HBA
3
HBD
59.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.97
Ki 3 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta-type opioid receptor CHEMBL236 | Ki | 9.28 | 9.28 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.97 | 8.97 | 1.1 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 8.5 | 8.5 | 3.2 | 1 |
| Mu-type opioid receptor CHEMBL233 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.21 | 8.21 | 6.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.18 | 8.18 | 6.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta-type opioid receptor | Ki | = | 0.531 | nM | 9.28 | Displacement of [3H]DPDPE from human delta opioid receptor expressed in CHO cell... | 27079125 |
| Delta-type opioid receptor | EC50 | = | 1.06 | nM | 8.97 | Agonist activity at human delta opioid receptor expressed in CHO cell membranes ... | 27079125 |
| Kappa-type opioid receptor | EC50 | = | 3.19 | nM | 8.5 | Agonist activity at human kappa opioid receptor expressed in CHO cell membranes ... | 27079125 |
| Mu-type opioid receptor | Ki | = | 5.75 | nM | 8.24 | Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell me... | 27079125 |
| Mu-type opioid receptor | EC50 | = | 6.23 | nM | 8.21 | Agonist activity at human mu opioid receptor expressed in CHO cell membranes by ... | 27079125 |
| Kappa-type opioid receptor | Ki | = | 6.63 | nM | 8.18 | Displacement of [3H]U-69,593 from human kappa opioid receptor expressed in CHO c... | 27079125 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27079125 | 10.1016/j.bmc.2016.03.040 | Mu-type opioid receptor | 3 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Delta-type opioid receptor | 3 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Kappa-type opioid receptor | 3 |
| 27079125 | 10.1016/j.bmc.2016.03.040 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine