Compound Detail
CHEMBL281175
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Cc1cc(C(=O)Nc2ccc(N3CCOCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
Basic Information
| ChEMBL ID | CHEMBL281175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFEVWZOTMIUMOV-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
8
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
3.49
ALogP
7
HBA
1
HBD
110.6
PSA (Ų)
0.43
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.7
Ki 1 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.1 | 9.1 | 0.8 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.8 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 19.3 | % | Rattus norvegicus |
| T1/2 | 0.5 | hr | Rattus norvegicus |
| Vd | 0.8 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.8 | nM | 9.1 | Binding affinity against Coagulation factor X | 14980670 |
| Coagulation factor X | IC50 | = | 2.0 | nM | 8.7 | Inhibitory concentration against human Coagulation factor X | 14980670 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Rattus norvegicus | 4 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Coagulation factor X | 3 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Prothrombin | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Serine protease 1 | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Tissue-type plasminogen activator | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Vitamin K-dependent protein C | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Plasminogen | 1 |
| 14980670 | 10.1016/j.bmcl.2003.12.053 | Kallikrein-1 | 1 |
Data from ChEMBL 36 via Core Engine