Compound Detail
CHEMBL4850792
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Basic Information
| ChEMBL ID | CHEMBL4850792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYXQHAUYFPXZQW-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
464.9
MW (Da)
4.18
ALogP
8
HBA
2
HBD
82.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 6.94 | 6.8733 | 115.0 | 3 |
| L02 CHEMBL4296457 | IC50 | 4.12 | 4.12 | 75700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 10.9 | mL.min-1.g-1 | Mus musculus |
| CL | 8.1 | 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 | = | 115.0 | nM | 6.94 | Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pre... | 34374541 |
| Dipeptidyl peptidase 1 | IC50 | = | 120.0 | nM | 6.92 | Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as subs... | 34374541 |
| Dipeptidyl peptidase 1 | IC50 | = | 173.0 | nM | 6.76 | Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as subs... | 34374541 |
| L02 | IC50 | = | 75700.0 | nM | 4.12 | Cytotoxicity against human L02 cells assessed as cell viability incubated for 48... | 34374541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34374541 | 10.1021/acs.jmedchem.1c00104 | No relevant target | 5 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | Dipeptidyl peptidase 1 | 3 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | ADMET | 2 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | L02 | 1 |
Data from ChEMBL 36 via Core Engine