Compound Detail
CHEMBL359644
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COC1[C@H](SC2OC(CO)C(O)C(O)C2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C
Basic Information
| ChEMBL ID | CHEMBL359644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCCLIOYKWALJRE-BFRGYRMNSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
-0.01
ALogP
9
HBA
5
HBD
122.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.04
Ki 3 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.27 | 8.27 | 5.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.25 | 7.06 | 56.2 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.04 | 6.75 | 91.5 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 5.4 | nM | 8.27 | Inhibition of [3H]-DAMGO binding to recombinant human Opioid receptor mu 1 | 15745801 |
| Unchecked | Ki | = | 56.2 | nM | 7.25 | Inhibition of [3H]DPDPE binding to recombinant human Opioid receptor delta 1 | 15745801 |
| Unchecked | EC50 | = | 91.5 | nM | 7.04 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor mu 1 | 15745801 |
| Unchecked | Ki | = | 136.0 | nM | 6.87 | Inhibition of [3H]U-69593 binding to recombinant human Opioid receptor kappa 1 | 15745801 |
| Unchecked | EC50 | = | 192.0 | nM | 6.72 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor delt... | 15745801 |
| Unchecked | EC50 | = | 321.0 | nM | 6.49 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor kapp... | 15745801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15745801 | 10.1016/j.bmcl.2005.01.072 | Unchecked | 8 |
| 15745801 | 10.1016/j.bmcl.2005.01.072 | Opioid receptors; mu & delta | 2 |
| 15745801 | 10.1016/j.bmcl.2005.01.072 | Mu-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine