Compound Detail
CHEMBL416237
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Basic Information
| ChEMBL ID | CHEMBL416237 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUPOWFAECZKOCS-NTUHNPAUSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
304.2
MW (Da)
1.86
ALogP
7
HBA
1
HBD
140.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cruzipain CHEMBL3563 | IC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Leishmania donovani CHEMBL367 | IC50 | 5.01 | 5.01 | 9860.0 | 1 |
| Trypanosoma cruzi CHEMBL368 | IC50 | 4.52 | 4.3875 | 30420.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cruzipain | IC50 | = | 5011.87 | nM | 5.3 | Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi | 12031337 |
| Leishmania donovani | IC50 | = | 9860.0 | nM | 5.01 | Antileishmanial activity against Leishmania donovani promastigotes after 48 hrs ... | 18571927 |
| Trypanosoma cruzi | IC50 | = | 30420.0 | nM | 4.52 | Antitrypanosomal activity Trypanosoma cruzi Bug 2149 cl10 Tc5 epimastigotes meas... | 29247858 |
| Trypanosoma cruzi | IC50 | = | 40640.0 | nM | 4.39 | Antitrypanosomal activity against Trypanosoma cruzi Colombiana Tc1 epimastigotes... | 29247858 |
| Trypanosoma cruzi | IC50 | = | 44130.0 | nM | 4.36 | Antitrypanosomal activity Trypanosoma cruzi Y Tc2 epimastigotes measured after 7... | 29247858 |
| Trypanosoma cruzi | IC50 | = | 52340.0 | nM | 4.28 | Antitrypanosomal activity against Trypanosoma cruzi Silvio X10 cl1 Tc1 epimastig... | 29247858 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29247858 | 10.1016/j.ejmech.2017.12.011 | Trypanosoma cruzi | 9 |
| 18571927 | 10.1016/j.bmc.2008.05.076 | Leishmania donovani | 2 |
| 12031337 | 10.1016/s0960-894x(02)00189-0 | Cruzipain | 1 |
Data from ChEMBL 36 via Core Engine