Compound Detail
CHEMBL148139
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Basic Information
| ChEMBL ID | CHEMBL148139 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YWSYGJGUZGAYSR-UHFFFAOYSA-N |
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
291.8
MW (Da)
2.63
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.94
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 6.82 | 6.165 | 150.0 | 4 |
| Cruzipain CHEMBL3563 | IC50 | 4.39 | 4.39 | 41000.0 | 2 |
| Rhodesain CHEMBL4188 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.21 | 4.21 | 61000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 150.0 | nM | 6.82 | Antimalarial activity against chloroquine-sensitive Plasmodium falciparum HB3 | 19361896 |
| Plasmodium falciparum | IC50 | = | 240.0 | nM | 6.62 | In vitro inhibitory concentration against chloroquine-resistant Plasmodium falci... | 12408708 |
| Plasmodium falciparum | IC50 | = | 240.0 | nM | 6.62 | Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 | 19361896 |
| Plasmodium falciparum | IC50 | = | 24900.0 | nM | 4.6 | Displacement of chloroquine from Fe(3+) FPIX-loaded membrane | 12408708 |
| Cruzipain | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-amidomethylc... | 28215783 |
| Cruzipain | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of Trypanosoma cruzi Cruzain | 30282318 |
| Unchecked | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of recombinant Trypanosoma brucei rhodesain using Z-phe-Arg-amidometh... | 28215783 |
| Rhodesain | IC50 | = | 61000.0 | nM | 4.21 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 30282318 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12408708 | 10.1021/jm0108707 | Plasmodium falciparum | 4 |
| 19361896 | 10.1016/j.ejmech.2009.02.024 | Plasmodium falciparum | 2 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Cruzipain | 2 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Unchecked | 2 |
| 12408708 | 10.1021/jm0108707 | Unchecked | 1 |
| 12408708 | 10.1021/jm0108707 | Histidine-rich protein PFHRP-II | 1 |
| 19361896 | 10.1016/j.ejmech.2009.02.024 | Unchecked | 1 |
| 28215783 | 10.1016/j.bmc.2017.02.009 | Trypanosoma cruzi | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Cruzipain | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Rhodesain | 1 |
| 30282318 | 10.1016/j.ejmech.2018.08.079 | Trypanosoma cruzi | 1 |
Data from ChEMBL 36 via Core Engine