Compound Detail
CHEMBL7651
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N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL7651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NWIZWPMWIKFVDY-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names
Molecular Properties
546.6
MW (Da)
0.87
ALogP
11
HBA
4
HBD
217.2
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 9.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.96 | 9.8967 | 0.1 | 3 |
| Coagulation factor X CHEMBL5062 | Ki | 9.96 | 9.96 | 0.1 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 7.75 | 7.63 | 18.0 | 2 |
| Prothrombin CHEMBL204 | Ki | 6.05 | 6.005 | 900.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 22.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 8.333 | mL.min-1.kg-1 | Oryctolagus cuniculus |
| T1/2 | 1.1 | hr | Canis lupus familiaris |
| T1/2 | 0.7 | hr | Oryctolagus cuniculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.11 | nM | 9.96 | Inhibitory activity against factor Xa using human purified enzyme. | 12643903 |
| Coagulation factor X | Ki | = | 0.11 | nM | 9.96 | Inhibitory activity against Rabbit factor Xa was determined | 12643903 |
| Coagulation factor X | Ki | = | 0.11 | nM | 9.96 | Binding affinity towards human purified Coagulation factor Xa (FXa) | 10425087 |
| Coagulation factor X | Ki | = | 0.17 | nM | 9.77 | Inhibitory activity against factor Xa using human purified enzyme. | 12643903 |
| Serine protease 1 | Ki | = | 18.0 | nM | 7.75 | Binding affinity towards trypsin obtained from human purified enzymes | 10425087 |
| Serine protease 1 | Ki | = | 31.0 | nM | 7.51 | Inhibitory activity against trypsin using human purified enzyme | 12643903 |
| Prothrombin | Ki | = | 900.0 | nM | 6.05 | Binding affinity towards thrombin obtained from human purified enzymes | 10425087 |
| Prothrombin | Ki | = | 1100.0 | nM | 5.96 | Inhibitory activity against thrombin using human purified enzyme | 12643903 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Coagulation factor X | 3 |
| 10425087 | 10.1021/jm980406a | Oryctolagus cuniculus | 3 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Canis familiaris | 2 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Oryctolagus cuniculus | 1 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | Prothrombin | 1 |
| 12643903 | 10.1016/s0960-894x(03)00080-5 | 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