Compound Detail
CHEMBL20536
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Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
Basic Information
| ChEMBL ID | CHEMBL20536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XMTZQCZYGBGKSJ-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
534.0
MW (Da)
6.45
ALogP
5
HBA
1
HBD
81.1
PSA (Ų)
0.28
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.22
Ki 1 meas. best 8.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.74 | 8.74 | 1.8 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 1.8 | nM | 8.74 | Binding affinity against Coagulation factor X | 14980670 |
| Coagulation factor X | IC50 | = | 6.0 | nM | 8.22 | Inhibitory concentration against human Coagulation factor X | 14980670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Coagulation factor X | 3 |
Data from ChEMBL 36 via Core Engine