Compound Detail
CHEMBL539776
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Basic Information
| ChEMBL ID | CHEMBL539776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAVHACDKTJXPCF-UQKRIMTDSA-N |
| Parent Compound | CHEMBL1189923 |
| Active Moiety | CHEMBL1189923 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
281.8
MW (Da)
4.09
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase CHEMBL5525 | Ki | 7.84 | 7.84 | 14.5 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 7.39 | 7.39 | 40.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 1.09 | nM | 8.96 | Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig bra... | 12747784 |
| 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | Ki | = | 14.5 | nM | 7.84 | Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guine... | 12747784 |
| Sigma 2 receptor | Ki | = | 40.8 | nM | 7.39 | Inhibition of [3H]DTG binding to Sigma receptor type 2 in rat liver membrane | 12747784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747784 | 10.1021/jm021014d | Sigma non-opioid intracellular receptor 1 | 2 |
| 12747784 | 10.1021/jm021014d | Sigma 2 receptor | 1 |
| 12747784 | 10.1021/jm021014d | 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase | 1 |
| 12747784 | 10.1021/jm021014d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine