Compound Detail
CHEMBL2171989
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Basic Information
| ChEMBL ID | CHEMBL2171989 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JVNRROFQJZEMSB-RTBURBONSA-N |
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
1.65
ALogP
5
HBA
1
HBD
100.2
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 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin K CHEMBL268 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Cathepsin S CHEMBL2954 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.53 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin K | IC50 | = | 25.0 | nM | 7.6 | Inhibition of human recombinant cathepsin-k using Z-Phe-Arg-AMC as substrate pre... | 22984809 |
| Cathepsin S | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of human recombinant cathepsin-S using Z-Val-Val-Arg-AMC as substrate... | 22984809 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22984809 | 10.1021/jm301119s | No relevant target | 2 |
| - | 10.6019/CHEMBL3301361 | No relevant target | 2 |
| 22984809 | 10.1021/jm301119s | Plasma | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin S | 1 |
| 22984809 | 10.1021/jm301119s | Procathepsin L | 1 |
| 22984809 | 10.1021/jm301119s | Cathepsin K | 1 |
Data from ChEMBL 36 via Core Engine