Compound Detail
CHEMBL478525
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OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NCCC4CNc5ccccc54)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL478525 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPCAGFLGVTVILJ-JTINOSELSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
1.80
ALogP
11
HBA
6
HBD
149.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 4.68 | 4.68 | 20800.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.32 | 4.32 | 48400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma brucei rhodesiense | IC50 | = | 20800.0 | nM | 4.68 | Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected i... | 17698622 |
| L6 | IC50 | = | 48400.0 | nM | 4.32 | Cytotoxicity against rat L6 cells | 17698622 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17698622 | 10.1128/aac.00425-07 | L6 | 1 |
| 17698622 | 10.1128/aac.00425-07 | Trypanosoma cruzi | 1 |
| 17698622 | 10.1128/aac.00425-07 | Plasmodium falciparum | 1 |
| 17698622 | 10.1128/aac.00425-07 | Trypanosoma brucei rhodesiense | 1 |
| 17698622 | 10.1128/aac.00425-07 | Leishmania donovani | 1 |
Data from ChEMBL 36 via Core Engine