Compound Detail
CHEMBL4441346
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Basic Information
| ChEMBL ID | CHEMBL4441346 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USJGYEQJWLDDDM-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
8
PK Parameters
10
Publications
0
Known Names
Molecular Properties
457.9
MW (Da)
3.69
ALogP
7
HBA
2
HBD
96.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| Prothrombin CHEMBL204 | IC50 | 8.38 | 8.38 | 4.2 | 1 |
| Trypsin CHEMBL2095204 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Coagulation factor VII CHEMBL3991 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| Coagulation factor IX CHEMBL2016 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1160.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2258.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 15.33 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 482.6 | nM | Rattus norvegicus |
| F | 51.3 | % | Rattus norvegicus |
| T1/2 | 9.6 | hr | Rattus norvegicus |
| T1/2 | 8.8 | hr | Rattus norvegicus |
| Tmax | 3.2 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 3.5 | nM | 8.46 | Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins... | 30446438 |
| Prothrombin | IC50 | = | 4.2 | nM | 8.38 | Inhibition of human recombinant thrombin expressed in HEK293 cells using S-2238 ... | 30446438 |
| Trypsin | IC50 | = | 9.1 | nM | 8.04 | Inhibition of human trypsin preincubated for 30 mins followed by substrate addit... | 30446438 |
| Coagulation factor VII | IC50 | = | 12.0 | nM | 7.92 | Inhibition of human factor 7a preincubated for 30 mins followed by substrate add... | 30446438 |
| Coagulation factor IX | IC50 | = | 36.0 | nM | 7.44 | Inhibition of human factor 9a preincubated for 30 mins followed by substrate add... | 30446438 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30446438 | 10.1016/j.bmc.2018.09.012 | ADMET | 11 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Rattus norvegicus | 8 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Unchecked | 4 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Plasma | 2 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Coagulation factor VII | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Coagulation factor IX | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Trypsin | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | H9c2 | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Coagulation factor X | 1 |
| 30446438 | 10.1016/j.bmc.2018.09.012 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine