Compound Detail
CHEMBL5575199
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O=C(N/N=C/[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL5575199 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LMWXYUHYSBCVJI-OGLZRHOBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
3.48
ALogP
6
HBA
3
HBD
121.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Procathepsin L CHEMBL3837 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Cathepsin B CHEMBL4072 | Ki | 6.85 | 6.85 | 142.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Ki | = | 2.2 | nM | 8.66 | Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia ... | 38894911 |
| Procathepsin L | Ki | = | 21.0 | nM | 7.68 | Inhibition of human Cathepsin L using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
| Cathepsin B | Ki | = | 142.0 | nM | 6.85 | Inhibition of human Cathepsin B using Z-Phe-Arg-AMC as substrate by fluorescence... | 38894911 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894911 | 10.1021/acsmedchemlett.4c00050 | No relevant target | 3 |
| 38894911 | 10.1021/acsmedchemlett.4c00050 | ADMET | 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 |
Data from ChEMBL 36 via Core Engine