Compound Detail
CHEMBL518756
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OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)nc(NC4CCCCC4)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL518756 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CDCQQRSUJRODKM-QTQZEZTPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
1.93
ALogP
10
HBA
5
HBD
137.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.27 | 5.17 | 5340.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 5.14 | 5.14 | 7260.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.02 | 5.02 | 9620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 5340.0 | nM | 5.27 | Antitrypanosomal activity against tbat1 knockout Trypanosoma cruzi BS221 infecte... | 17698622 |
| Trypanosoma brucei rhodesiense | IC50 | = | 7260.0 | nM | 5.14 | Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected i... | 17698622 |
| Trypanosoma cruzi | IC50 | = | 8530.0 | nM | 5.07 | Antitrypanosomal activity against wild type Trypanosoma cruzi BS221 infected in ... | 17698622 |
| Plasmodium falciparum | IC50 | = | 9620.0 | nM | 5.02 | Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodi... | 17698622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17698622 | 10.1128/aac.00425-07 | Trypanosoma cruzi | 3 |
| 17698622 | 10.1128/aac.00425-07 | Trypanosoma brucei rhodesiense | 1 |
| 17698622 | 10.1128/aac.00425-07 | Plasmodium falciparum | 1 |
| 17698622 | 10.1128/aac.00425-07 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine