Compound Detail
CHEMBL3261919
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Basic Information
| ChEMBL ID | CHEMBL3261919 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWEHEPXTNMPJSH-SFTDATJTSA-N |
4
Targets
5
Activities
2
Assay Types
4
PK Parameters
10
Publications
0
Known Names
Molecular Properties
358.4
MW (Da)
2.92
ALogP
4
HBA
2
HBD
88.7
PSA (Ų)
0.86
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.0
EC50 1 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 8.0 | 7.7 | 10.0 | 2 |
| Cathepsin K CHEMBL268 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| ADMET CHEMBL612558 | EC50 | 5.05 | 5.05 | 9000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 16.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 75.0 | % | Rattus norvegicus |
| T1/2 | 4.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Ph... | 24592859 |
| Dipeptidyl peptidase 1 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate pre... | 24592859 |
| Cathepsin K | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of Cathepsin K (unknown origin) | 24592859 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of human ERG by electrophysiology assay | 24592859 |
| ADMET | EC50 | = | 9000.0 | nM | 5.05 | Induction of phospholipid accumulation in rat hepatoma cells | 24592859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24592859 | 10.1021/jm401705g | Rattus norvegicus | 8 |
| 24592859 | 10.1021/jm401705g | Dipeptidyl peptidase 1 | 2 |
| 24592859 | 10.1021/jm401705g | ADMET | 2 |
| 24592859 | 10.1021/jm401705g | No relevant target | 2 |
| 24592859 | 10.1021/jm401705g | Hepatocyte | 1 |
| 24592859 | 10.1021/jm401705g | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24592859 | 10.1021/jm401705g | Cathepsin K | 1 |
| 24592859 | 10.1021/jm401705g | Procathepsin L | 1 |
| 24592859 | 10.1021/jm401705g | Cathepsin S | 1 |
| 24592859 | 10.1021/jm401705g | Cathepsin B | 1 |
Data from ChEMBL 36 via Core Engine