Compound Detail
CHEMBL19038
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N=C(N)c1cccc([C@@H]2CN(Cc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C[C@H]2C(N)=O)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL19038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXKCFEAYDQIBTM-VSIGASKDSA-N |
| Parent Compound | CHEMBL1178289 |
| Active Moiety | CHEMBL1178289 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
1.99
ALogP
5
HBA
4
HBD
156.4
PSA (Ų)
0.30
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 150.0 | nM | 6.82 | Binding affinity against Coagulation factor X in an enzyme inhibition assay. | 10328312 |
| Serine protease 1 | Ki | = | 500.0 | nM | 6.3 | Binding affinity against trypsin in an enzyme inhibition assay. | 10328312 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10328312 | 10.1016/s0960-894x(99)00164-x | Coagulation factor X | 1 |
| 10328312 | 10.1016/s0960-894x(99)00164-x | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine