Compound Detail
CHEMBL359534
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COC1[C@H](SC2OC(C(=O)O)C(O)C(O)C2O)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C
Basic Information
| ChEMBL ID | CHEMBL359534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHOBJZKIEGCBRB-AOZVKTEFSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
0.09
ALogP
9
HBA
5
HBD
139.9
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.06
EC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.06 | 8.06 | 8.7 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.5 | 7.02 | 31.4 | 2 |
| Unchecked CHEMBL612545 | EC50 | 7.3 | 7.17 | 50.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 8.7 | nM | 8.06 | Inhibition of [3H]-DAMGO binding to recombinant human Opioid receptor mu 1 | 15745801 |
| Unchecked | Ki | = | 31.4 | nM | 7.5 | Inhibition of [3H]DPDPE binding to recombinant human Opioid receptor delta 1 | 15745801 |
| Unchecked | EC50 | = | 50.1 | nM | 7.3 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor delt... | 15745801 |
| Unchecked | EC50 | = | 90.6 | nM | 7.04 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor mu 1 | 15745801 |
| Unchecked | Ki | = | 288.0 | nM | 6.54 | Inhibition of [3H]U-69593 binding to recombinant human Opioid receptor kappa 1 | 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