Compound Detail
CHEMBL176533
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Basic Information
| ChEMBL ID | CHEMBL176533 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XOPVNSIWOSCFSH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181484 |
| Active Moiety | CHEMBL1181484 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
3.61
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 7.21 | 7.21 | 62.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 7.13 | 6.1833 | 74.0 | 3 |
| ADMET CHEMBL612558 | IC50 | 6.24 | 6.24 | 570.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 62.0 | nM | 7.21 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 11300877 |
| Trypanosoma cruzi | IC50 | = | 74.0 | nM | 7.13 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes | 11300877 |
| Trypanosoma cruzi | IC50 | = | 300.0 | nM | 6.52 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes | 11300877 |
| ADMET | IC50 | = | 570.0 | nM | 6.24 | In vitro cell survival assay on cancer KB cell lines | 11300877 |
| L6 | IC50 | = | 1400.0 | nM | 5.85 | In vitro cytotoxicity against L6 cells | 11300877 |
| Trypanosoma cruzi | IC50 | = | 12500.0 | nM | 4.9 | Antitrypanosomal activity against (Trypanosoma cruzi) trypomastigotes (concentra... | 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