Compound Detail
CHEMBL351830
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N=C(N)c1cccc(-c2noc(C(F)(F)F)c2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL351830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBCIJTOXVLEBOC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
4.21
ALogP
6
HBA
4
HBD
165.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.02 | 8.02 | 9.5 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 9.5 | nM | 8.02 | Inhibition of human Coagulation factor X | 10782664 |
| Serine protease 1 | Ki | = | 400.0 | nM | 6.4 | Inhibitory activity against trypsin | 10782664 |
| Prothrombin | Ki | = | 11000.0 | nM | 4.96 | Inhibitory activity against thrombin | 10782664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Coagulation factor X | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Prothrombin | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine