Compound Detail
CHEMBL296737
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CCNC(=O)COc1ccc(Cl)cc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
Basic Information
| ChEMBL ID | CHEMBL296737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFOBRZBTHIRLJE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.1
MW (Da)
2.58
ALogP
7
HBA
3
HBD
135.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.4 | 10.4 | 0.0 | 2 |
| Trypsin CHEMBL2095204 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.04 | nM | 10.4 | Inhibition of thrombin in human plasma | 12482415 |
| Prothrombin | Ki | = | 0.04 | nM | 10.4 | Inhibition of thrombin | 18291642 |
| Trypsin | Ki | = | 2000.0 | nM | 5.7 | Inhibition of trypsin in human plasma | 12482415 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Prothrombin | 1 |
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Trypsin | 1 |
| 12482415 | 10.1016/s0960-894x(02)00946-0 | Homo sapiens | 1 |
| 18291642 | 10.1016/j.bmcl.2008.01.098 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine