Compound Detail
CHEMBL159418
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N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL159418 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJIBYMWCVCRSIO-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
1.47
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 6 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.28 | 9.04 | 0.5 | 2 |
| Serine protease 1 CHEMBL209 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.04 | 7.04 | 91.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.4 | 6.225 | 400.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 5.0 | mL.min-1.kg-1 | Oryctolagus cuniculus |
| T1/2 | 0.6 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.52 | nM | 9.28 | Binding affinity towards human purified Coagulation factor Xa (FXa) | 10425087 |
| Coagulation factor X | Ki | = | 1.6 | nM | 8.8 | Inhibition of human Coagulation factor X | 10782664 |
| Serine protease 1 | Ki | = | 45.0 | nM | 7.35 | Binding affinity towards trypsin obtained from human purified enzymes | 10425087 |
| Serine protease 1 | Ki | = | 91.0 | nM | 7.04 | Inhibitory activity against trypsin | 10782664 |
| Prothrombin | Ki | = | 400.0 | nM | 6.4 | Binding affinity towards thrombin obtained from human purified enzymes | 10425087 |
| Prothrombin | Ki | = | 900.0 | nM | 6.05 | Inhibitory activity against thrombin | 10782664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425087 | 10.1021/jm980406a | Oryctolagus cuniculus | 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 |
| 10425087 | 10.1021/jm980406a | Coagulation factor X | 1 |
| 10425087 | 10.1021/jm980406a | Prothrombin | 1 |
| 10425087 | 10.1021/jm980406a | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine