Compound Detail
CHEMBL418484
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Basic Information
| ChEMBL ID | CHEMBL418484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSPMSRHCKZFXOA-YYPVUZKKSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
271.4
MW (Da)
3.47
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.02
Ki 2 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 9.07 | 9.07 | 0.9 | 1 |
| Sigma 2 receptor CHEMBL613288 | Ki | 6.26 | 6.26 | 554.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.02 | 4.9267 | 9630.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.86 | nM | 9.07 | Inhibition of [3H]pentazocine binding to Sigma receptor type 1 in guinea pig bra... | 12747784 |
| Sigma 2 receptor | Ki | = | 554.0 | nM | 6.26 | Inhibition of [3H]DTG binding to Sigma receptor type 2 in rat liver membrane | 12747784 |
| Trypanosoma cruzi | IC50 | = | 9630.0 | nM | 5.02 | In vitro growth inhibition of amastigotes of Trypanosoma cruzi | 15177472 |
| Trypanosoma cruzi | IC50 | = | 10000.0 | nM | 5.0 | Antimicrobial activity against Trypanosoma cruzi | 20185316 |
| Trypanosoma cruzi | IC50 | = | 17490.0 | nM | 4.76 | In vitro growth inhibition of epimastigotes of Trypanosoma cruzi | 15177472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15177472 | 10.1016/j.bmcl.2004.04.019 | Trypanosoma cruzi | 2 |
| 18395941 | 10.1016/j.ejmech.2008.02.015 | Unchecked | 2 |
| 12747784 | 10.1021/jm021014d | Sigma non-opioid intracellular receptor 1 | 1 |
| 12747784 | 10.1021/jm021014d | Sigma 2 receptor | 1 |
| 20185316 | 10.1016/j.bmc.2010.01.068 | Trypanosoma cruzi | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] A | 1 |
| 22475561 | 10.1016/j.bmcl.2012.02.090 | Amine oxidase [flavin-containing] B | 1 |
| 24905252 | 10.1021/jm5002277 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 1 |
Data from ChEMBL 36 via Core Engine