Compound Detail
CHEMBL606987
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O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CCc2ccccc2)[C@H]1O5
Basic Information
| ChEMBL ID | CHEMBL606987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGJGVONOVSZTLU-KYXYXWHUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
5.02
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.43
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Mu-type opioid receptor CHEMBL270 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.9 | 8.9 | 1.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kappa-type opioid receptor | Ki | = | 0.6 | nM | 9.22 | In vitro binding affinity at opioid receptor kappa 1 was determined in human CHO... | 12699394 |
| Mu-type opioid receptor | Ki | = | 1.1 | nM | 8.96 | In vitro binding affinity at opioid receptor mu 1 was determined in C6 rat gliom... | 12699394 |
| Delta-type opioid receptor | Ki | = | 1.25 | nM | 8.9 | In vitro binding affinity at opioid receptor delta 1 was determined in C6 rat gl... | 12699394 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12699394 | 10.1021/jm021118o | Unchecked | 3 |
| 12699394 | 10.1021/jm021118o | Mu-type opioid receptor | 1 |
| 12699394 | 10.1021/jm021118o | Delta-type opioid receptor | 1 |
| 12699394 | 10.1021/jm021118o | Kappa-type opioid receptor | 1 |
| 12699394 | 10.1021/jm021118o | Opioid receptors; mu and delta | 1 |
| 12699394 | 10.1021/jm021118o | Opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine