Compound Detail
CHEMBL50079
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Basic Information
| ChEMBL ID | CHEMBL50079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UKIXOQAGPABIPX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
288.4
MW (Da)
2.80
ALogP
3
HBA
1
HBD
24.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 7.45 | 7.45 | 35.4 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 6.66 | 6.66 | 218.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 35.4 | nM | 7.45 | Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane ... | 19842660 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 218.0 | nM | 6.66 | Displacement of [3H](+)-pentazocine ((+)-[2S-(2R,6R,11R)]-1,2,3,4,5,6-hexahydro-... | 19842660 |
| Unchecked | Ki | = | 590.0 | nM | 6.23 | Displacement of [3H]DTG form sigma 2 receptor in Wistar Hannover rat liver membr... | 19842660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19842660 | 10.1021/jm9007505 | Unchecked | 3 |
| 8568804 | 10.1021/jm950409c | Sigma non-opioid intracellular receptor 1 | 1 |
| 8568804 | 10.1021/jm950409c | 5-hydroxytryptamine receptor 1A | 1 |
| 8568804 | 10.1021/jm950409c | Glutamate receptor ionotropic, NMDA 2C | 1 |
| 19842660 | 10.1021/jm9007505 | Sigma non-opioid intracellular receptor 1 | 1 |
| 19842660 | 10.1021/jm9007505 | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
Data from ChEMBL 36 via Core Engine