Compound Detail
CHEMBL172479
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Basic Information
| ChEMBL ID | CHEMBL172479 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VKUDPDWEGASFLI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
4.38
ALogP
1
HBA
1
HBD
28.7
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 5.55 | 5.33 | 2800.0 | 3 |
| L6 CHEMBL614793 | IC50 | 4.67 | 4.67 | 21500.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.4 | 4.4 | 40000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 2800.0 | nM | 5.55 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes | 11300877 |
| Trypanosoma cruzi | IC50 | = | 5700.0 | nM | 5.24 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes | 11300877 |
| Trypanosoma cruzi | IC50 | = | 6250.0 | nM | 5.2 | Antitrypanosomal activity against (Trypanosoma cruzi) trypomastigotes (concentra... | 11300877 |
| L6 | IC50 | = | 21500.0 | nM | 4.67 | In vitro cytotoxicity against L6 cells | 11300877 |
| Plasmodium falciparum | IC50 | = | 30900.0 | nM | 4.51 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 11300877 |
| ADMET | IC50 | = | 40000.0 | nM | 4.4 | In vitro cell survival assay on cancer KB cell lines | 11300877 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11300877 | 10.1021/jm0010419 | Trypanosoma cruzi | 4 |
| 11300877 | 10.1021/jm0010419 | Plasmodium falciparum | 2 |
| 11300877 | 10.1021/jm0010419 | ADMET | 1 |
| 11300877 | 10.1021/jm0010419 | L6 | 1 |
Data from ChEMBL 36 via Core Engine