Compound Detail
CHEMBL3651514
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N#Cc1ncc(C(=O)NC2CC2c2ccccc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
Basic Information
| ChEMBL ID | CHEMBL3651514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDTRWLWFWUFTPD-XPQZIERPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
3.71
ALogP
7
HBA
1
HBD
116.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | IC50 | 9.18 | 9.18 | 0.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | IC50 | = | 0.66 | nM | 9.18 | Enzyme Inhbition Assay: Enzyme activity is measured by observing the increase in... | - |
Data from ChEMBL 36 via Core Engine