Compound Detail
CHEMBL4864911
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
COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4cccc(NCC6CC6)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
Basic Information
| ChEMBL ID | CHEMBL4864911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJSPIQPSTCHNDQ-DPODCYPTSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
526.7
MW (Da)
5.91
ALogP
5
HBA
1
HBD
43.0
PSA (Ų)
0.46
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.22
EC50 2 meas. best 7.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.22 | 7.22 | 60.2 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 6.3 | 6.3 | 501.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 6.28 | 6.28 | 524.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | EC50 | 6.07 | 6.07 | 844.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO ce... | 34387468 |
| Kappa-type opioid receptor | EC50 | = | 60.2 | nM | 7.22 | Agonist activity at human kappa opioid receptor expressed in CHO cell membrane i... | 34387468 |
| Mu-type opioid receptor | Ki | = | 501.3 | nM | 6.3 | Displacement of [3H]DAMGO from rat mu opioid receptor expressed in CHO cell memb... | 34387468 |
| Delta-type opioid receptor | Ki | = | 524.1 | nM | 6.28 | Displacement of [3H]DPDPE from rat delta opioid receptor expressed in CHO cell m... | 34387468 |
| Delta-type opioid receptor | EC50 | = | 844.3 | nM | 6.07 | Agonist activity at rat delta opioid receptor expressed in CHO cell membrane inc... | 34387468 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Delta-type opioid receptor | 3 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Kappa-type opioid receptor | 3 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Mu-type opioid receptor | 2 |
| 34387468 | 10.1021/acs.jmedchem.1c01082 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine