Compound Detail
CHEMBL4208861
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Basic Information
| ChEMBL ID | CHEMBL4208861 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NPFRJGYRTKQJIK-SFHVURJKSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
3.15
ALogP
5
HBA
2
HBD
93.5
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.29
Ki 2 meas. best 5.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypanosoma cruzi CHEMBL368 | EC50 | 5.29 | 4.94 | 5100.0 | 2 |
| Cruzipain CHEMBL3563 | Ki | 5.0 | 5.0 | 10000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Trypanosoma cruzi | EC50 | = | 5100.0 | nM | 5.29 | Trypanocidal activity against Trypanosoma cruzi Y intracellular amastigote form ... | 34095840 |
| Cruzipain | Ki | = | 10000.0 | nM | 5.0 | Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-me... | 29054358 |
| Cruzipain | Ki | = | 10000.0 | nM | 5.0 | Covalent inhibition of Trypanosoma cruzi cruzipain using Z-Phe-Arg-7-amidomethyl... | 34095840 |
| Trypanosoma cruzi | EC50 | = | 25800.0 | nM | 4.59 | Trypanocidal activity against Trypanosoma cruzi Tulahuen LacZ intracellular amas... | 34095840 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29054358 | 10.1016/j.bmcl.2017.10.002 | Cruzipain | 2 |
| 34095840 | 10.1039/d0md00097c | Trypanosoma cruzi | 2 |
| 34095840 | 10.1039/d0md00097c | Unchecked | 2 |
| 29054358 | 10.1016/j.bmcl.2017.10.002 | Trypanosoma cruzi | 1 |
| 29054358 | 10.1016/j.bmcl.2017.10.002 | U2OS | 1 |
| 34095840 | 10.1039/d0md00097c | Cruzipain | 1 |
| 34095840 | 10.1039/d0md00097c | LLC-MK2 | 1 |
| 34095840 | 10.1039/d0md00097c | U2OS | 1 |
Data from ChEMBL 36 via Core Engine