Compound Detail
CHEMBL4847055
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Basic Information
| ChEMBL ID | CHEMBL4847055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRTIVQWHCXIVQC-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
447.9
MW (Da)
6.76
ALogP
6
HBA
2
HBD
62.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dipeptidyl peptidase 1 CHEMBL2252 | IC50 | 7.37 | 7.24 | 42.3 | 6 |
| L02 CHEMBL4296457 | IC50 | 4.04 | 4.04 | 90600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 60.0 | mL.min-1.g-1 | Mus musculus |
| CL | 9.4 | 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 | = | 42.3 | nM | 7.37 | Inhibition of Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as substrate ... | 35429909 |
| Dipeptidyl peptidase 1 | IC50 | = | 48.4 | nM | 7.32 | Inhibition of human Cathepsin C in human THP-1 cells using H-Gly-Phe-AFC as subs... | 34374541 |
| Dipeptidyl peptidase 1 | IC50 | = | 57.2 | nM | 7.24 | Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pre... | 34374541 |
| Dipeptidyl peptidase 1 | IC50 | = | 57.2 | nM | 7.24 | Inhibition of human recombinant Cathepsin C using H-Gly-Arg-AMC as substrate pre... | 35429909 |
| Dipeptidyl peptidase 1 | IC50 | = | 72.9 | nM | 7.14 | Inhibition of human Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as subs... | 34374541 |
| Dipeptidyl peptidase 1 | IC50 | = | 74.5 | nM | 7.13 | Inhibition of Cathepsin C in human U-937 cells using H-Gly-Phe-AFC as substrate ... | 35429909 |
| L02 | IC50 | = | 90600.0 | nM | 4.04 | 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 | 4 |
| 35429909 | 10.1016/j.ejmech.2022.114368 | Dipeptidyl peptidase 1 | 3 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | ADMET | 2 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | L02 | 1 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | Cathepsin B | 1 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | Procathepsin L | 1 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | Cathepsin S | 1 |
| 34374541 | 10.1021/acs.jmedchem.1c00104 | Cathepsin K | 1 |
| 35429909 | 10.1016/j.ejmech.2022.114368 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine