Compound Detail
CHEMBL3594305
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Basic Information
| ChEMBL ID | CHEMBL3594305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXFPTSIBSQOGTO-AREMUKBSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
465.6
MW (Da)
4.56
ALogP
5
HBA
4
HBD
109.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-1 CHEMBL2319 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 6.4 | 6.4 | 400.0 | 2 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-1 | Ki | = | 18.0 | nM | 7.75 | Inhibition of human tissue kallikrein 1 measured for 30 mins | 26151189 |
| Coagulation factor VII/tissue factor | Ki | = | 400.0 | nM | 6.4 | Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincub... | 26151189 |
| Coagulation factor VII/tissue factor | Ki | = | 400.0 | nM | 6.4 | Inhibition of human Tissue factor/factor 7a | 27015008 |
| Vitamin K-dependent protein C | Ki | = | 2800.0 | nM | 5.55 | Inhibition of human APC measured for 30 mins | 26151189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Plasma | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Kallikrein-1 | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Plasma kallikrein | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Trypsin | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Vitamin K-dependent protein C | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Prothrombin | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Coagulation factor X | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Coagulation factor IX | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Coagulation factor VII/tissue factor | 1 |
| 27015008 | 10.1021/acs.jmedchem.6b00244 | Coagulation factor VII/tissue factor | 1 |
Data from ChEMBL 36 via Core Engine