Compound Detail
CHEMBL259603
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cccc3nc(CO)cn23)CC1
Basic Information
| ChEMBL ID | CHEMBL259603 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QHZPAZKNNHHWFB-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
8
PK Parameters
12
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
3.15
ALogP
7
HBA
1
HBD
95.2
PSA (Ų)
0.43
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.1
IC50 2 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 8.05 | 8.03 | 9.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 6.02 | 6.02 | 960.0 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 730.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 2260.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 7.333 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 974.62 | nM | Macaca fascicularis |
| F | 30.5 | % | Macaca fascicularis |
| MRT | 1.97 | hr | Macaca fascicularis |
| MRT | 3.6 | hr | Macaca fascicularis |
| Tmax | 1.33 | hr | Macaca fascicularis |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 8.0 | nM | 8.1 | Inhibition of human factor 10a | 18164204 |
| Coagulation factor X | IC50 | = | 9.0 | nM | 8.05 | Inhibition of human factor 10a | 18164204 |
| Coagulation factor X | IC50 | = | 9.7 | nM | 8.01 | Inhibition of human factor 10a | 18507371 |
| Prothrombin | Ki | = | 960.0 | nM | 6.02 | Inhibition of human thrombin after 30 mins | 18164204 |
| Plasma kallikrein | Ki | = | 14000.0 | nM | 4.85 | Inhibition of human kallikrein after 30 mins | 18164204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18164204 | 10.1016/j.bmc.2007.12.024 | Cynomolgus monkey | 10 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Unchecked | 4 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Plasma | 2 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Coagulation factor X | 2 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Cytochrome P450 3A4 | 1 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Mus musculus | 1 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Prothrombin | 1 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Plasma kallikrein | 1 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Trypsin | 1 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Plasminogen | 1 |
| 18164204 | 10.1016/j.bmc.2007.12.024 | Tissue-type plasminogen activator | 1 |
| 18507371 | 10.1021/jm701548u | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine