Compound Detail
CHEMBL356155
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Basic Information
| ChEMBL ID | CHEMBL356155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCYCUZLVAKSGIR-PKTZIBPZSA-N |
3
Targets
5
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.38
ALogP
5
HBA
2
HBD
104.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.96
IC50 1 meas. best 8.22
Kd 1 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Kd | 9.15 | 9.15 | 0.7 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Cathepsin S CHEMBL2954 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 5.99 | 5.99 | 1024.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 5.72 | 5.72 | 1906.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Kd | = | 0.7 | nM | 9.15 | Equilibrium dissociation constant determined using fluorescence based competitiv... | 12459015 |
| Cathepsin S | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against human recombinant Cathepsin S expressed in bacu... | 12459015 |
| Cathepsin S | Ki | = | 11.0 | nM | 7.96 | Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia ... | 38894911 |
| Procathepsin L | Ki | = | 1024.0 | nM | 5.99 | Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
| Cathepsin B | Ki | = | 1906.0 | nM | 5.72 | Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459015 | 10.1021/jm020209i | Cathepsin S | 2 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin S | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Cathepsin B | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | Procathepsin L | 1 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine