Compound Detail
CHEMBL151642
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Basic Information
| ChEMBL ID | CHEMBL151642 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKZONRARXHSJNN-MOPGFXCFSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
436.9
MW (Da)
2.32
ALogP
5
HBA
2
HBD
103.7
PSA (Ų)
0.62
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.05
Kd 1 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin S CHEMBL2954 | Kd | 8.7 | 8.7 | 2.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 8.05 | 7.81 | 9.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin S | Kd | = | 2.0 | nM | 8.7 | Equilibrium dissociation constant determined using fluorescence based competitiv... | 12459015 |
| Cathepsin S | IC50 | = | 9.0 | nM | 8.05 | Inhibition of cathepsin S | 20804202 |
| Cathepsin S | IC50 | = | 27.0 | nM | 7.57 | Inhibitory concentration against human recombinant Cathepsin S expressed in bacu... | 12459015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12459015 | 10.1021/jm020209i | Cathepsin S | 2 |
| 20804202 | 10.1021/jm100762r | Cathepsin S | 1 |
Data from ChEMBL 36 via Core Engine