Compound Detail
CHEMBL366917
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COC1[C@H](NC(=O)CC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)C=C[C@H]2[C@H]3Cc4ccc(O)cc4[C@@]12CCN3C
Basic Information
| ChEMBL ID | CHEMBL366917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKEFSYMTVVZMKO-GZNILVGYSA-N |
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
865.1
MW (Da)
7.71
ALogP
9
HBA
2
HBD
108.0
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.74
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.74 | 7.87 | 1.8 | 3 |
| Unchecked CHEMBL612545 | Ki | 8.14 | 7.97 | 7.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5117 | hr | Cercopithecidae |
| T1/2 | 0.41 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 0.5 | nM | 9.3 | Inhibition of [3H]-DAMGO binding to recombinant human Opioid receptor mu 1 | 15745801 |
| Unchecked | EC50 | = | 1.8 | nM | 8.74 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor kapp... | 15745801 |
| Unchecked | EC50 | = | 2.2 | nM | 8.66 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor delt... | 15745801 |
| Unchecked | Ki | = | 7.2 | nM | 8.14 | Inhibition of [3H]DPDPE binding to recombinant human Opioid receptor delta 1 | 15745801 |
| Unchecked | Ki | = | 15.8 | nM | 7.8 | Inhibition of [3H]U-69593 binding to recombinant human Opioid receptor kappa 1 | 15745801 |
| Unchecked | EC50 | = | 622.6 | nM | 6.21 | Stimulation of [35S]GTPcS binding against recombinant human opioid receptor mu 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 | ADMET | 2 |
| 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