Compound Detail
CHEMBL257068
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N=C(N)NCCC[C@H](NC(=O)Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL257068 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OXNRBEMASLTOMU-KRWDZBQOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
0.88
ALogP
9
HBA
5
HBD
189.1
PSA (Ų)
0.09
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.52 | 8.52 | 3.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 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 X | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human factor 10a | 18053726 |
| Coagulation factor X | IC50 | = | 3.0 | nM | 8.52 | Inhibition of factor 10a | 20503967 |
| Prothrombin | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor X | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine