Compound Detail
CHEMBL172017
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Basic Information
| ChEMBL ID | CHEMBL172017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYOKZJAQCIHROV-UHFFFAOYSA-N |
| Parent Compound | CHEMBL456244 |
| Active Moiety | CHEMBL456244 |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
233.3
MW (Da)
3.30
ALogP
0
HBA
1
HBD
19.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | IC50 | 6.9 | 5.6967 | 125.0 | 3 |
| Plasmodium falciparum CHEMBL364 | IC50 | 6.48 | 6.48 | 330.0 | 1 |
| A-431 CHEMBL614069 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.3 | 6.3 | 500.0 | 1 |
| MLF CHEMBL613547 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| L6 CHEMBL614793 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | IC50 | = | 125.0 | nM | 6.9 | Antitrypanosomal activity against Trypanosoma cruzi amastigotes | 11300877 |
| Plasmodium falciparum | IC50 | = | 330.0 | nM | 6.48 | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 | 11300877 |
| A-431 | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human A431 cells | 10425120 |
| NON-PROTEIN TARGET | IC50 | = | 500.0 | nM | 6.3 | Cytotoxicity against human OVACR3 cells | 10425120 |
| Trypanosoma cruzi | IC50 | = | 1300.0 | nM | 5.89 | Antitrypanosomal activity against Trypanosoma cruzi epimastigotes | 11300877 |
| MLF | IC50 | = | 4900.0 | nM | 5.31 | Cytotoxicity against MLF cells | 10425120 |
| L6 | IC50 | = | 8100.0 | nM | 5.09 | In vitro cytotoxicity against L6 cells | 11300877 |
| Trypanosoma cruzi | IC50 | = | 50000.0 | nM | 4.3 | 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 |
| 10425120 | 10.1021/np990035g | A2780 | 2 |
| 11300877 | 10.1021/jm0010419 | L6 | 1 |
| 10425120 | 10.1021/np990035g | NON-PROTEIN TARGET | 1 |
| 10425120 | 10.1021/np990035g | A-431 | 1 |
| 10425120 | 10.1021/np990035g | MLF | 1 |
| 10425120 | 10.1021/np990035g | M109 | 1 |
Data from ChEMBL 36 via Core Engine