Compound Detail
CHEMBL2070946
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Basic Information
| ChEMBL ID | CHEMBL2070946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OQOOOJVROUBAQY-HZPDHXFCSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
1.64
ALogP
7
HBA
1
HBD
113.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 6.7 | 6.7 | 199.5 | 1 |
| Cathepsin B CHEMBL4072 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.25 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 6.76 | 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 | = | 199.53 | nM | 6.7 | Inhibition of human recombinant cathepsin K using Z-Phe-Arg-AMC as substrate pre... | 22858142 |
| Cathepsin B | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of human recombinant cathepsin B using Z-Arg-Arg-AMC as substrate pre... | 22858142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3301361 | ADMET | 2 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin K | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | Cathepsin B | 1 |
| 22858142 | 10.1016/j.bmcl.2012.07.012 | No relevant target | 1 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine