Compound Detail
CHEMBL347838
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N=C(N)c1cccc(C2=NO[C@H](Cn3cnnn3)[C@H]2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL347838 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXALYIJQISMIND-IFMALSPDSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
1.33
ALogP
10
HBA
4
HBD
204.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.64 | 8.64 | 2.3 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.75 | 6.75 | 180.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 8.167 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 1.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 2.3 | nM | 8.64 | Inhibition of human Coagulation factor X | 10782664 |
| Serine protease 1 | Ki | = | 180.0 | nM | 6.75 | Inhibitory activity against trypsin | 10782664 |
| Prothrombin | Ki | = | 5700.0 | nM | 5.24 | Inhibitory activity against thrombin | 10782664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Canis familiaris | 3 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Coagulation factor X | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Prothrombin | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine