Compound Detail
CHEMBL337090
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Cc1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(C(=O)O)c2)c1
Basic Information
| ChEMBL ID | CHEMBL337090 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNTUPYXNLBHBNY-RPBOFIJWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
3.26
ALogP
5
HBA
3
HBD
128.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 8.03 | 8.03 | 9.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 9.4 | nM | 8.03 | Inhibitory activity against recombinant human cathepsin B (cat B) expressed in b... | 11741472 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11741472 | 10.1021/jm010206q | Cathepsin B | 1 |
| 30473362 | 10.1016/j.bmc.2018.10.017 | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine