Compound Detail
CHEMBL1169388
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Basic Information
| ChEMBL ID | CHEMBL1169388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RTHCYVBBDHJXIQ-INIZCTEOSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
309.3
MW (Da)
4.44
ALogP
2
HBA
1
HBD
21.3
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.92
Ki 1 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mus musculus CHEMBL375 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.7 | 5.7 | 2010.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.83 | 4.66 | 14970.0 | 2 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.72 | 4.72 | 19140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mus musculus | Ki | = | 33.0 | nM | 7.48 | Inhibition of serotonin uptake carrier in mice | 3260286 |
| Plasmodium falciparum | IC50 | = | 1210.0 | nM | 5.92 | DNDI: Malaria in Vitro, 72 hour | - |
| Trypanosoma brucei rhodesiense | IC50 | = | 2010.0 | nM | 5.7 | DNDI: HAT in Vitro, 72 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 14970.0 | nM | 4.83 | DNDI: Cytotoxicity in Vitro, 72 hour, in rat skeletal myoblast cells | - |
| Trypanosoma cruzi | IC50 | = | 19140.0 | nM | 4.72 | DNDI: Chagas in Vitro, 96 hour | - |
| NON-PROTEIN TARGET | IC50 | = | 32330.0 | nM | 4.49 | DNDI: Cytotoxicity in Vitro, 96 hour, in mouse macrophages (infected-amastigotes... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3260286 | 10.1021/jm00402a027 | Mus musculus | 4 |
| - | 10.6019/CHEMBL3392926 | NON-PROTEIN TARGET | 2 |
| - | 10.6019/CHEMBL3392926 | Leishmania donovani | 2 |
| 3260286 | 10.1021/jm00402a027 | Rattus norvegicus | 1 |
| 20672825 | 10.1021/jm1005034 | Unchecked | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
| - | 10.6019/CHEMBL3392926 | Plasmodium falciparum | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma cruzi | 1 |
| - | 10.6019/CHEMBL3392926 | Trypanosoma brucei rhodesiense | 1 |
Data from ChEMBL 36 via Core Engine