Compound Detail
CHEMBL402109
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CN(C)Cc1nccn1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL402109 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KJUQWLSBEXCOOD-HCWHUNCVSA-N |
1
Targets
2
Activities
1
Assay Types
3
PK Parameters
7
Publications
0
Known Names
Molecular Properties
524.0
MW (Da)
3.48
ALogP
7
HBA
1
HBD
87.5
PSA (Ų)
0.49
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.7 | 9.7 | 0.2 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 52.0 | % | Rattus norvegicus |
| T1/2 | 1.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.2 | nM | 9.7 | Inhibition of human factor 10a by fluorescence assay | 20006499 |
| Coagulation factor X | Ki | = | 0.2 | nM | 9.7 | Inhibition of factor 10a | 20503967 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20503967 | 10.1021/jm100146h | Rattus norvegicus | 4 |
| 18053714 | 10.1016/j.bmcl.2007.11.019 | Coagulation factor X | 1 |
| 18053714 | 10.1016/j.bmcl.2007.11.019 | Unchecked | 1 |
| 20006499 | 10.1016/j.bmcl.2009.11.077 | Plasma | 1 |
| 20006499 | 10.1016/j.bmcl.2009.11.077 | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | Coagulation factor X | 1 |
| 20503967 | 10.1021/jm100146h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine