Compound Detail
CHEMBL5086970
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COc1ccc(CC[C@@H](OC(=O)[C@H]2CCCCN2C(=O)[C@@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
Basic Information
| ChEMBL ID | CHEMBL5086970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDBWLRLGUBSLPG-FFUXEPPCSA-N |
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
803.0
MW (Da)
7.40
ALogP
11
HBA
0
HBD
114.5
PSA (Ų)
0.12
QED
3
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 10 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.39 | 6.39 | 407.4 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.66 | 5.66 | 2175.7 | 2 |
| Histamine H2 receptor CHEMBL1941 | Ki | 5.57 | 5.55 | 2691.5 | 2 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 5.54 | 5.54 | 2852.3 | 2 |
| 5-hydroxytryptamine receptor 1D CHEMBL1983 | Ki | 5.51 | 5.505 | 3090.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma intracellular receptor 2 | Ki | = | 409.35 | nM | 6.39 | GPCRScan assay: inhibition of Sigma 2 | - |
| Sigma intracellular receptor 2 | Ki | = | 407.38 | nM | 6.39 | GPCRScan assay: inhibition of Sigma 2 | - |
| Sodium-dependent dopamine transporter | Ki | = | 2175.7 | nM | 5.66 | GPCRScan assay: inhibition of DAT | - |
| Sodium-dependent dopamine transporter | Ki | = | 2187.76 | nM | 5.66 | GPCRScan assay: inhibition of DAT | - |
| Histamine H2 receptor | Ki | = | 2691.53 | nM | 5.57 | GPCRScan assay: inhibition of H2 | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2852.33 | nM | 5.54 | GPCRScan assay: inhibition of Sigma 1 | - |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 2884.03 | nM | 5.54 | GPCRScan assay: inhibition of Sigma 1 | - |
| Histamine H2 receptor | Ki | = | 2960.61 | nM | 5.53 | GPCRScan assay: inhibition of H2 | - |
| 5-hydroxytryptamine receptor 1D | Ki | = | 3090.3 | nM | 5.51 | GPCRScan assay: inhibition of 5-HT1D | - |
| 5-hydroxytryptamine receptor 1D | Ki | = | 3130.83 | nM | 5.5 | GPCRScan assay: inhibition of 5-HT1D | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | HEK-293T | 5 |
| - | 10.6019/CHEMBL5303304 | U2OS | 5 |
| - | 10.6019/CHEMBL5058648 | Sodium-dependent dopamine transporter | 3 |
| - | 10.6019/CHEMBL5058648 | Sodium-dependent noradrenaline transporter | 3 |
| - | 10.6019/CHEMBL5058648 | Sigma non-opioid intracellular receptor 1 | 3 |
| - | 10.6019/CHEMBL5058648 | Sigma intracellular receptor 2 | 3 |
| - | 10.6019/CHEMBL5058648 | Histamine H2 receptor | 3 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 1D | 3 |
| - | 10.6019/CHEMBL5303304 | Fibroblast | 2 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 1E | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 2C | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 3A | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 5A | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 6 | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 7 | 1 |
| - | 10.6019/CHEMBL5665443 | Uracil-DNA glycosylase | 1 |
| - | 10.6019/CHEMBL5058648 | 5-hydroxytryptamine receptor 1B | 1 |
| - | 10.6019/CHEMBL5058648 | Alpha-1D adrenergic receptor | 1 |
| - | 10.6019/CHEMBL5058648 | Alpha-2A adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine