Compound Detail
CHEMBL3216936
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Cl.Cl.O=C(O)CN[C@@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL3216936 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWOMCLVWSXLYKC-LZRGLGAVSA-N |
| Parent Compound | CHEMBL1739442 |
| Active Moiety | CHEMBL1739442 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
3.66
ALogP
6
HBA
3
HBD
91.3
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.97
Ki 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL270 | Ki | 9.7 | 9.7 | 0.2 | 1 |
| Unchecked CHEMBL612545 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 9.19 | 9.19 | 0.7 | 1 |
| Delta-type opioid receptor CHEMBL236 | EC50 | 8.97 | 8.97 | 1.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 8.37 | 8.37 | 4.2 | 1 |
| Kappa-type opioid receptor CHEMBL237 | EC50 | 7.96 | 7.96 | 11.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.2 | nM | 9.7 | Displacement of [3H]DAMGO from mu opioid receptor in Sprague-Dawley rat brain me... | 21235243 |
| Unchecked | Ki | = | 0.35 | nM | 9.46 | Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membra... | 21235243 |
| Delta-type opioid receptor | Ki | = | 0.65 | nM | 9.19 | Displacement of [3H][Ile5,6]deltorphin 2 from delta opioid receptor in Sprague-D... | 21235243 |
| Delta-type opioid receptor | EC50 | = | 1.06 | nM | 8.97 | Agonist activity at human delta opioid receptor expressed in CHO cells assessed ... | 21235243 |
| Mu-type opioid receptor | EC50 | = | 4.24 | nM | 8.37 | Agonist activity at human mu opioid receptor expressed in CHO cells assessed as ... | 21235243 |
| Kappa-type opioid receptor | EC50 | = | 11.0 | nM | 7.96 | Agonist activity at human kappa opioid receptor expressed in CHO cells assessed ... | 21235243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21235243 | 10.1021/jm101211p | Rattus norvegicus | 5 |
| 21235243 | 10.1021/jm101211p | Mu-type opioid receptor | 3 |
| 21235243 | 10.1021/jm101211p | Unchecked | 3 |
| 21235243 | 10.1021/jm101211p | Delta-type opioid receptor | 3 |
| 21235243 | 10.1021/jm101211p | Kappa-type opioid receptor | 2 |
Data from ChEMBL 36 via Core Engine