Compound Detail
CHEMBL172918
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CC(C)c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12.O=S(=O)([O-])C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL172918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTYPVFRWGRYYDK-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1181479 |
| Active Moiety | CHEMBL1181479 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
275.4
MW (Da)
4.42
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.14 | 5.5067 | 730.0 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
| L6 CHEMBL614793 | IC50 | 4.82 | 4.82 | 15100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 730.0 | nM | 6.14 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes | 11300877 |
| Plasmodium falciparum | IC50 | = | 1300.0 | nM | 5.89 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 11300877 |
| Trypanosoma cruzi | IC50 | = | 3300.0 | nM | 5.48 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes | 11300877 |
| ADMET | IC50 | = | 6400.0 | nM | 5.19 | In vitro cell survival assay on cancer KB cell lines | 11300877 |
| Trypanosoma cruzi | IC50 | = | 12500.0 | nM | 4.9 | Antitrypanosomal activity against (Trypanosoma cruzi) trypomastigotes (concentra... | 11300877 |
| L6 | IC50 | = | 15100.0 | nM | 4.82 | In vitro cytotoxicity against L6 cells | 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