Compound Detail
CHEMBL2070940
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Basic Information
| ChEMBL ID | CHEMBL2070940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LABRGLYROLKYDZ-IAGOWNOFSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
415.6
MW (Da)
2.33
ALogP
6
HBA
1
HBD
89.3
PSA (Ų)
0.80
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.5 | 5.5 | 3162.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 19.95 | nM | 7.7 | Inhibition of human recombinant cathepsin K using Z-Phe-Arg-AMC as substrate pre... | 22858142 |
| Cathepsin S | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of human recombinant cathepsin S using Z-Val-Val-Arg-AMC as substrate... | 22858142 |
| Cathepsin B | IC50 | = | 3162.28 | nM | 5.5 | Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate pre... | 22858142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22858142 | 10.1016/j.bmcl.2012.07.012 | No relevant target | 2 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin K | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Procathepsin L | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin S | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin B | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Liver microsomes | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Hepatocyte | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine