Compound Detail
CHEMBL435440
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Basic Information
| ChEMBL ID | CHEMBL435440 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPEOGYHALGWHII-VQTJNVASSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
398.5
MW (Da)
2.75
ALogP
4
HBA
2
HBD
94.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.05
Kd 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Kd | 9.0 | 9.0 | 1.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Kd | = | 1.0 | nM | 9.0 | Equilibrium dissociation constant determined using fluorescence based competitiv... | 12459015 |
| Cathepsin S | IC50 | = | 9.0 | nM | 8.05 | Inhibitory concentration against human recombinant Cathepsin S expressed in bacu... | 12459015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459015 | 10.1021/jm020209i | Cathepsin S | 2 |
| 12459015 | 10.1021/jm020209i | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine