Compound Detail
CHEMBL333137
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL333137 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEYNLAQGUNUQLY-OUKQBFOZSA-N |
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
220.3
MW (Da)
2.20
ALogP
3
HBA
3
HBD
86.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.46
EC50 2 meas. best 4.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| Cruzipain CHEMBL3563 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| HFF CHEMBL614071 | EC50 | 4.85 | 4.535 | 14000.0 | 2 |
| Falcipain 2 CHEMBL5800 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | IC50 | = | 3500.0 | nM | 5.46 | Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rho... | 14505663 |
| Unchecked | IC50 | = | 3500.0 | nM | 5.46 | Inhibition of Trypanosoma brucei rhodesain | 23611656 |
| Cruzipain | IC50 | = | 8000.0 | nM | 5.1 | Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain | 14505663 |
| HFF | EC50 | = | 14000.0 | nM | 4.85 | Effective concentration required to inhibit vaccinia virus plaque formation in h... | 15828843 |
| Falcipain 2 | IC50 | = | 38800.0 | nM | 4.41 | Inhibitory activity against Falcipain-2 | 14505663 |
| HFF | EC50 | = | 60000.0 | nM | 4.22 | Effective concentration required to inhibit cowpox virus plaque formation in hum... | 15828843 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828843 | 10.1021/jm049147h | HFF | 6 |
| 19397322 | 10.1021/jm800861c | NON-PROTEIN TARGET | 2 |
| 20106668 | 10.1016/j.bmc.2010.01.001 | ADMET | 2 |
| 21721528 | 10.1021/jm2006047 | NON-PROTEIN TARGET | 2 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Cruzipain | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Falcipain 2 | 1 |
| 14505663 | 10.1016/s0960-894x(03)00756-x | Rhodesain | 1 |
| 17765549 | 10.1016/j.bmc.2007.08.014 | L1210 | 1 |
| 17765549 | 10.1016/j.bmc.2007.08.014 | NON-PROTEIN TARGET | 1 |
| 17765549 | 10.1016/j.bmc.2007.08.014 | CCRF-CEM | 1 |
| 20106668 | 10.1016/j.bmc.2010.01.001 | MCF7 | 1 |
| 20106668 | 10.1016/j.bmc.2010.01.001 | MDA-MB-468 | 1 |
| 23611656 | 10.1021/jm301424d | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine