Compound Detail
CHEMBL5970380
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O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C2CC2)C1O5)c1ccc2[nH]ccc2c1
Basic Information
| ChEMBL ID | CHEMBL5970380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFXCGLZWBCOYGC-CEEPHLTLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
471.6
MW (Da)
2.99
ALogP
5
HBA
4
HBD
97.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.59 | 9.59 | 0.3 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 9.29 | 9.29 | 0.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 7.75 | 7.75 | 17.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.259 | nM | 9.59 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
| Kappa-type opioid receptor | Ki | = | 0.512 | nM | 9.29 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
| Delta-type opioid receptor | Ki | = | 17.7 | nM | 7.75 | Competition Binding Assay: The competition binding assay was conducted to determ... | - |
Data from ChEMBL 36 via Core Engine