Compound Detail
CHEMBL99195
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Basic Information
| ChEMBL ID | CHEMBL99195 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXCRNUBYZRKEGC-IRXDYDNUSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
380.5
MW (Da)
2.76
ALogP
5
HBA
2
HBD
84.5
PSA (Ų)
0.58
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.3
Ki 1 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Procathepsin L CHEMBL3837 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Procathepsin L CHEMBL3837 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Calpain-1 catalytic subunit CHEMBL3891 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| Human rhinovirus sp. CHEMBL612470 | IC50 | 4.33 | 4.33 | 46800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Procathepsin L | Ki | = | 1.3 | nM | 8.89 | Inhibitory activity against recombinant human cathepsin L | 14684304 |
| Procathepsin L | IC50 | = | 5.0 | nM | 8.3 | Inhibitory activity against recombinant human cathepsin L (1.2 nM) | 14684304 |
| Calpain-1 catalytic subunit | IC50 | = | 33.0 | nM | 7.48 | Inhibitory activity evaluated against recombinant human calpain 1 | - |
| Human rhinovirus sp. | IC50 | = | 46800.0 | nM | 4.33 | Antiviral activity against human rhinovirus-14 in HeLa cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14684304 | 10.1016/j.bmcl.2003.10.009 | Procathepsin L | 2 |
| - | 10.1016/S0960-894X(96)00537-9 | Human rhinovirus sp. | 1 |
| - | 10.1016/S0960-894X(96)00537-9 | HeLa | 1 |
| - | 10.1016/S0960-894X(97)00063-2 | Calpain-1 catalytic subunit | 1 |
Data from ChEMBL 36 via Core Engine