Compound Detail
CHEMBL360684
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Basic Information
| ChEMBL ID | CHEMBL360684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQABUEUFRXDDFI-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
387.5
MW (Da)
2.42
ALogP
5
HBA
4
HBD
121.0
PSA (Ų)
0.24
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.52
IC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Trypsin CHEMBL2095204 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.91 | 4.91 | 12300.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease 1 | Ki | = | 30.0 | nM | 7.52 | Binding affinity against bovine trypsin | 15771442 |
| Trypsin | Ki | = | 30.0 | nM | 7.52 | Inhibition of human trypsin | 18053726 |
| Prothrombin | Ki | = | 12300.0 | nM | 4.91 | Inhibition of human alpha-thrombin | 18053726 |
| Prothrombin | IC50 | = | 82000.0 | nM | 4.09 | Inhibitory concentration against human alpha thrombin | 15771442 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771442 | 10.1021/jm0303857 | Prothrombin | 2 |
| 15771442 | 10.1021/jm0303857 | Serine protease 1 | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Trypsin | 1 |
Data from ChEMBL 36 via Core Engine