Compound Detail
CHEMBL3393790
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O=C(CCCc1ccccc1)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL3393790 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYFXZIUNDKEGTH-LJAQVGFWSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
524.1
MW (Da)
6.85
ALogP
4
HBA
1
HBD
49.8
PSA (Ų)
0.28
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 6.93 | 6.93 | 118.0 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.64 | 6.64 | 230.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 90.7 | hr | Homo sapiens |
| T1/2 | 0.224 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 118.0 | nM | 6.93 | Displacement of [3H]-DTG from sigma 2 receptor guinea pig brain membranes incuba... | 25461306 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 230.0 | nM | 6.64 | Displacement of [3H]-(+)-pentazocine from sigma 1 receptor guinea pig brain memb... | 25461306 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25461306 | 10.1016/j.ejmech.2014.11.012 | C6 | 11 |
| 25461306 | 10.1016/j.ejmech.2014.11.012 | Plasma | 4 |
| 25461306 | 10.1016/j.ejmech.2014.11.012 | Histone deacetylase | 2 |
| 25461306 | 10.1016/j.ejmech.2014.11.012 | D(2) dopamine receptor | 1 |
| 25461306 | 10.1016/j.ejmech.2014.11.012 | Unchecked | 1 |
| 25461306 | 10.1016/j.ejmech.2014.11.012 | Sigma non-opioid intracellular receptor 1 | 1 |
| 25461306 | 10.1016/j.ejmech.2014.11.012 | D(3) dopamine receptor | 1 |
Data from ChEMBL 36 via Core Engine