Compound Detail
CHEMBL550453
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O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)[C@@H](F)C1)Nc1ccc(-n2ccccc2=O)cc1F
Basic Information
| ChEMBL ID | CHEMBL550453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SXIYSYYSKHUTQQ-RDJZCZTQSA-N |
1
Targets
14
Activities
3
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.9
MW (Da)
3.08
ALogP
6
HBA
2
HBD
83.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 12 meas. best 8.23
Kd 1 meas. best 7.68
Ki 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.23 | 8.1142 | 5.8 | 12 |
| Coagulation factor X CHEMBL244 | Kd | 7.68 | 7.68 | 21.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.51 | 7.51 | 31.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.1 | mL.min-1.g-1 | Homo sapiens |
| CL | 65.9 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885741 | Coagulation factor X | 15 |
| 19200624 | 10.1016/j.ejmech.2008.12.025 | Plasma | 2 |
| 19200624 | 10.1016/j.ejmech.2008.12.025 | ADMET | 2 |
| 19200624 | 10.1016/j.ejmech.2008.12.025 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine