Compound Detail
CHEMBL320173
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COC(=O)c1cc2c3c(ccc2[nH]1)OCC(CN1CCC2(CC1)C(=O)NCN2c1ccccc1)O3
Basic Information
| ChEMBL ID | CHEMBL320173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSOIWCPMXCWYHB-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
2.52
ALogP
7
HBA
2
HBD
96.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Opioid receptor CHEMBL2094129 | Ki | 8.19 | 8.19 | 6.5 | 1 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.94 | 7.94 | 11.4 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.19 | 6.19 | 640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 0.9 | nM | 9.05 | Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor expressed in ... | 1323682 |
| D(2) dopamine receptor | Ki | = | 3.1 | nM | 8.51 | Compound was evaluated for the binding affinity towards Dopamine receptor D2 fro... | 1323682 |
| Opioid receptor | Ki | = | 6.5 | nM | 8.19 | Binding affinity towards opioid receptor from rat whole brain using [3H]etorpine... | 1323682 |
| Adrenergic receptor alpha-1 | Ki | = | 11.4 | nM | 7.94 | Compound was evaluated for the binding affinity towards Alpha-1 adrenergic recep... | 1323682 |
| Unchecked | Ki | = | 640.0 | nM | 6.19 | Compound was evaluated for the binding affinity towards 5-hydroxytryptamine 2 re... | 1323682 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1323682 | 10.1021/jm00094a021 | 5-hydroxytryptamine receptor 1A | 1 |
| 1323682 | 10.1021/jm00094a021 | D(2) dopamine receptor | 1 |
| 1323682 | 10.1021/jm00094a021 | Unchecked | 1 |
| 1323682 | 10.1021/jm00094a021 | Adrenergic receptor alpha-1 | 1 |
| 1323682 | 10.1021/jm00094a021 | Opioid receptor | 1 |
| 1323682 | 10.1021/jm00094a021 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine