Compound Detail
CHEMBL3261923
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CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4C[C@@H](O)CCN4)cc3)ccc2C1=O
Basic Information
| ChEMBL ID | CHEMBL3261923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XXVWENSFIHCLPM-ONTIZHBOSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
1.60
ALogP
5
HBA
3
HBD
105.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 8.4 | 7.9 | 4.0 | 2 |
| Cathepsin K CHEMBL268 | IC50 | 5.1 | 5.1 | 7943.3 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 4.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 | IC50 | = | 3.981 | nM | 8.4 | Inhibition of recombinant human cathepsin C using H-Gly-Arg-AMC as substrate pre... | 24592859 |
| Dipeptidyl peptidase 1 | IC50 | = | 39.81 | nM | 7.4 | Inhibition of cathepsin C in human THP1 cells assessed as inhibition of H-Gly-Ph... | 24592859 |
| Cathepsin K | IC50 | = | 7943.28 | nM | 5.1 | Inhibition of Cathepsin K (unknown origin) | 24592859 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24592859 | 10.1021/jm401705g | Dipeptidyl peptidase 1 | 2 |
| 24592859 | 10.1021/jm401705g | ADMET | 2 |
| 24592859 | 10.1021/jm401705g | Hepatocyte | 1 |
| 24592859 | 10.1021/jm401705g | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24592859 | 10.1021/jm401705g | No relevant target | 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