Compound Detail
CHEMBL3594311
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CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
Basic Information
| ChEMBL ID | CHEMBL3594311 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WZPQELXAUSQFQX-GDLZYMKVSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
4.74
ALogP
7
HBA
4
HBD
143.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Kallikrein-1 CHEMBL2319 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Vitamin K-dependent protein C CHEMBL4444 | Ki | 5.75 | 5.75 | 1800.0 | 1 |
| Trypsin CHEMBL2095204 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 5.2 | nM | 8.28 | Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincub... | 26151189 |
| Kallikrein-1 | Ki | = | 100.0 | nM | 7.0 | Inhibition of human tissue kallikrein 1 measured for 30 mins | 26151189 |
| Vitamin K-dependent protein C | Ki | = | 1800.0 | nM | 5.75 | Inhibition of human APC measured for 30 mins | 26151189 |
| Trypsin | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human trypsin measured for 30 mins | 26151189 |
| Coagulation factor X | Ki | = | 3300.0 | nM | 5.48 | Inhibition of human F10a using S2222 as substrate measured for 30 mins | 26151189 |
| Plasma kallikrein | Ki | = | 3600.0 | nM | 5.44 | Inhibition of human plasma kallikrein using S2302 as substrate measured for 30 m... | 26151189 |
| Prothrombin | Ki | = | 4000.0 | nM | 5.4 | Inhibition of human thrombin using S2238 as substrate 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