Compound Detail
CHEMBL164489
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Basic Information
| ChEMBL ID | CHEMBL164489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLYYZWPKTIYUOI-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
303.4
MW (Da)
2.92
ALogP
2
HBA
5
HBD
115.5
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glandular kallikrein CHEMBL3243909 | Ki | 5.33 | 5.33 | 4650.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.81 | 4.81 | 15600.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 4.75 | 4.75 | 17700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glandular kallikrein | Ki | = | 4650.0 | nM | 5.33 | Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N... | 671460 |
| Unchecked | Ki | = | 15600.0 | nM | 4.81 | Competitive reversible inhibition of bovine trypsin using alpha-N-benzoyl-DL-arg... | 671460 |
| Prothrombin | Ki | = | 17700.0 | nM | 4.75 | Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-ar... | 671460 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 671460 | 10.1021/jm00205a005 | Plasma | 2 |
| 6157024 | 10.1021/jm00181a016 | Gag-Pol polyprotein | 1 |
| 671460 | 10.1021/jm00205a005 | Glandular kallikrein | 1 |
| 671460 | 10.1021/jm00205a005 | Unchecked | 1 |
| 671460 | 10.1021/jm00205a005 | Prothrombin | 1 |
| 30645099 | 10.1021/acs.jmedchem.8b01448 | HOXA9 DNA binding site | 1 |
Data from ChEMBL 36 via Core Engine