Compound Detail
CHEMBL3594312
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CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3594312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZOWREHOVFWKKPQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
5.13
ALogP
7
HBA
4
HBD
143.3
PSA (Ų)
0.26
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kallikrein-1 CHEMBL2319 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 7.52 | 7.52 | 30.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.32 | 5.32 | 4800.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kallikrein-1 | Ki | = | 22.0 | nM | 7.66 | Inhibition of human tissue kallikrein 1 measured for 30 mins | 26151189 |
| Coagulation factor VII/tissue factor | Ki | = | 30.0 | nM | 7.52 | Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincub... | 26151189 |
| Coagulation factor X | Ki | = | 4800.0 | nM | 5.32 | Inhibition of human F10a using S2222 as substrate measured for 30 mins | 26151189 |
| Vitamin K-dependent protein C | Ki | = | 14000.0 | nM | 4.85 | 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 |
Data from ChEMBL 36 via Core Engine