Compound Detail
CHEMBL343423
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Cc1cccc(C[C@H](NC(=O)C(c2ccccc2)c2ccccc2)C(=O)N[C@H](C#N)COCc2cccc(CO)c2)c1
Basic Information
| ChEMBL ID | CHEMBL343423 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNFNKKYKHRHLRL-ZWXJPIIXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
4.57
ALogP
5
HBA
3
HBD
111.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin B CHEMBL4072 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin B | IC50 | = | 29.0 | nM | 7.54 | 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 |
Data from ChEMBL 36 via Core Engine