Compound Detail
CHEMBL3594315
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CC(=O)Nc1ccc(S(=O)(=O)C(C)C)c([C@H]2CCCN2C(=O)[C@H](Nc2ccc3c(N)nccc3c2)c2ccccc2)c1
Basic Information
| ChEMBL ID | CHEMBL3594315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDJVHAKXSVDSAV-PQHLKRTFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
585.7
MW (Da)
5.47
ALogP
7
HBA
3
HBD
134.5
PSA (Ų)
0.25
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor CHEMBL2095194 | Ki | 8.1 | 8.1 | 8.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII/tissue factor | Ki | = | 8.0 | nM | 8.1 | Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincub... | 26151189 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Plasma | 1 |
| 26151189 | 10.1021/acs.jmedchem.5b00788 | Coagulation factor VII/tissue factor | 1 |
Data from ChEMBL 36 via Core Engine