Compound Detail
CHEMBL563834
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Basic Information
| ChEMBL ID | CHEMBL563834 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CZPXYHUXDSNUPW-UHFFFAOYSA-N |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
278.3
MW (Da)
1.80
ALogP
3
HBA
5
HBD
128.4
PSA (Ų)
0.37
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.33
IC50 2 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.51 | 7.51 | 31.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.33 | 5.33 | 4730.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.77 | 4.77 | 17100.0 | 1 |
| Rattus norvegicus CHEMBL376 | IC50 | 4.58 | 4.58 | 26300.0 | 1 |
| Glandular kallikrein CHEMBL3243909 | Ki | 4.19 | 4.19 | 64500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 31.0 | nM | 7.51 | Antitrypanosomal activity against bloodstream form of Trypanosoma brucei rhodesi... | 27843114 |
| Prothrombin | Ki | = | 4730.0 | nM | 5.33 | Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... | 671460 |
| Unchecked | Ki | = | 17100.0 | nM | 4.77 | Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... | 671460 |
| Rattus norvegicus | IC50 | = | 26300.0 | nM | 4.58 | Cytotoxicity against rat L6 cells assessed as reduction in cell viability after ... | 27843114 |
| Glandular kallikrein | Ki | = | 64500.0 | nM | 4.19 | Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N... | 671460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 671460 | 10.1021/jm00205a005 | Plasma | 3 |
| 19635954 | 10.1128/aac.01709-08 | Bacillus anthracis | 2 |
| 27843114 | 10.1016/j.bmcl.2016.11.006 | Unchecked | 2 |
| 19553111 | 10.1016/j.bmcl.2009.06.021 | Acid-sensing ion channel 3 | 1 |
| 671460 | 10.1021/jm00205a005 | Prothrombin | 1 |
| 671460 | 10.1021/jm00205a005 | Glandular kallikrein | 1 |
| 671460 | 10.1021/jm00205a005 | Unchecked | 1 |
| 27843114 | 10.1016/j.bmcl.2016.11.006 | NON-PROTEIN TARGET | 1 |
| 27843114 | 10.1016/j.bmcl.2016.11.006 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine