Compound Detail
CHEMBL181504
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Basic Information
| ChEMBL ID | CHEMBL181504 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFWBXQAVLYJGIL-LFIBNONCSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
304.2
MW (Da)
3.72
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| Rhodesain CHEMBL4188 | IC50 | 7.22 | 7.22 | 60.0 | 2 |
| Trypanosoma brucei rhodesiense CHEMBL612348 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Falcipain 2 CHEMBL5800 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 19.0 | nM | 7.72 | Inhibitory concentration against cruzain of Trypanosoma cruzi | 15582423 |
| Cruzipain | IC50 | = | 19.01 | nM | 7.72 | Inhibition of recombinant Trypanosoma cruzi Cruzipain using Z-FR-AMC as substrat... | 37054562 |
| Rhodesain | IC50 | = | 60.0 | nM | 7.22 | Inhibitory concentration against rhodesain of Trypanosoma brucei rhodesience | 15582423 |
| Rhodesain | IC50 | = | 60.0 | nM | 7.22 | Inhibition of Trypanosoma brucei rhodesiense rhodesain | 23611656 |
| Trypanosoma brucei rhodesiense | IC50 | = | 130.0 | nM | 6.89 | Antitrypanosomal activity against Trypanosoma brucei rhodesiense | 23611656 |
| Falcipain 2 | IC50 | = | 620.0 | nM | 6.21 | Inhibitory concentration against falcipain-2 of Plasmodium falciparum W2 | 15582423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19447616 | 10.1016/j.bmcl.2009.04.142 | Plasmodium falciparum | 4 |
| 15582423 | 10.1016/j.bmcl.2004.10.023 | Cruzipain | 1 |
| 15582423 | 10.1016/j.bmcl.2004.10.023 | Rhodesain | 1 |
| 15582423 | 10.1016/j.bmcl.2004.10.023 | Falcipain 2 | 1 |
| 15582423 | 10.1016/j.bmcl.2004.10.023 | Trypanosoma cruzi | 1 |
| 15582423 | 10.1016/j.bmcl.2004.10.023 | Trypanosoma brucei rhodesiense | 1 |
| 15582423 | 10.1016/j.bmcl.2004.10.023 | Plasmodium falciparum | 1 |
| 23611656 | 10.1021/jm301424d | Trypanosoma brucei rhodesiense | 1 |
| 23611656 | 10.1021/jm301424d | Rhodesain | 1 |
| 37054562 | 10.1016/j.ejmech.2023.115345 | Cruzipain | 1 |
Data from ChEMBL 36 via Core Engine