Compound Detail
CHEMBL279267
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COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL279267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODDRHNDLVAVEJT-RQTGTWPESA-N |
| Parent Compound | CHEMBL1183090 |
| Active Moiety | CHEMBL1183090 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
494.6
MW (Da)
2.56
ALogP
7
HBA
3
HBD
148.8
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.16 | 7.16 | 69.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 3.1 | nM | 8.51 | Binding affinity against Coagulation factor X in an enzyme inhibition assay. | 10328312 |
| Serine protease 1 | Ki | = | 69.0 | nM | 7.16 | 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