Compound Detail
CHEMBL2435440
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Basic Information
| ChEMBL ID | CHEMBL2435440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YXNHQCHFNKNFBR-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
339.5
MW (Da)
4.69
ALogP
3
HBA
1
HBD
30.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.76
Ki 2 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 CHEMBL4153 | Ki | 7.26 | 7.26 | 55.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.76 | 5.76 | 1730.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.6 | 5.6 | 2490.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sigma non-opioid intracellular receptor 1 | Ki | = | 55.0 | nM | 7.26 | Displacement of (+)-pentazocine from sigma1 receptor in guinea pig brain cortex ... | 24996139 |
| Unchecked | Ki | = | 1400.0 | nM | 5.85 | Displacement of (+)-DTG from sigma2 receptor in rat liver membrane by scintillat... | 24996139 |
| Leishmania donovani | IC50 | = | 1730.0 | nM | 5.76 | Antiprotozoal activity against axenic amastigote form of Leishmania donovani MHO... | 23968432 |
| Plasmodium falciparum | IC50 | = | 2490.0 | nM | 5.6 | Antiprotozoal activity against chloroquine/pyrimethamine-resistant erythrocytic ... | 23968432 |
| Trypanosoma brucei rhodesiense | IC50 | = | 4150.0 | nM | 5.38 | Antiprotozoal activity against trypomastigote form of Trypanosoma brucei rhodesi... | 23968432 |
| Trypanosoma cruzi | IC50 | = | 12100.0 | nM | 4.92 | Antiprotozoal activity against intracellular amastigote form of Trypanosoma cruz... | 23968432 |
| L6 | IC50 | = | 14500.0 | nM | 4.84 | Cytotoxicity against rat L6 cells | 23968432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23968432 | 10.1021/jm401007p | Unchecked | 3 |
| 24996139 | 10.1016/j.ejmech.2014.06.054 | Unchecked | 2 |
| 23968432 | 10.1021/jm401007p | Leishmania tarentolae | 1 |
| 23968432 | 10.1021/jm401007p | Leishmania donovani | 1 |
| 23968432 | 10.1021/jm401007p | Trypanosoma cruzi | 1 |
| 23968432 | 10.1021/jm401007p | Trypanosoma brucei rhodesiense | 1 |
| 23968432 | 10.1021/jm401007p | Plasmodium falciparum | 1 |
| 23968432 | 10.1021/jm401007p | L6 | 1 |
| 24996139 | 10.1016/j.ejmech.2014.06.054 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine