Compound Detail
CHEMBL118596
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Basic Information
| ChEMBL ID | CHEMBL118596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GXSCFBFBNQZZJL-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
363.1
MW (Da)
3.02
ALogP
2
HBA
0
HBD
37.4
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.3
Ki 2 meas. best 4.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Replicase polyprotein 1a CHEMBL3927 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
| Replicase polyprotein 1a CHEMBL3927 | Ki | 4.3 | 4.3 | 50000.0 | 2 |
| Cruzipain CHEMBL3563 | IC50 | 4.05 | 4.05 | 90000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Replicase polyprotein 1a | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of SARS CoV 3C-like protease | 16759084 |
| Replicase polyprotein 1a | Ki | = | 50000.0 | nM | 4.3 | Inhibition of SARS CoV 3C-like protease | 16759084 |
| Replicase polyprotein 1a | Ki | = | 50118.72 | nM | 4.3 | Inhibition of SARS CoV 3C-like protease | 16759084 |
| Cruzipain | IC50 | = | 90000.0 | nM | 4.05 | Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain | 14505663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759084 | 10.1021/jm0602357 | Replicase polyprotein 1a | 3 |
| 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 |
Data from ChEMBL 36 via Core Engine