Compound Detail
CHEMBL351688
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COC[C@H]1ON=C(c2cccc(C(=N)N)c2)[C@@H]1C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL351688 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJBJMUBGBAOKFY-IFMALSPDSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
507.6
MW (Da)
2.29
ALogP
7
HBA
4
HBD
169.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 9.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 9.26 | 9.26 | 0.6 | 1 |
| Coagulation factor X CHEMBL5062 | Ki | 9.19 | 9.19 | 0.6 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 6.72 | 6.72 | 190.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 16.5 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 1.2 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 0.55 | nM | 9.26 | Inhibition of human Coagulation factor X | 10782664 |
| Coagulation factor X | Ki | = | 0.64 | nM | 9.19 | Inhibitory activity against rabbit Coagulation factor X | 10782664 |
| Serine protease 1 | Ki | = | 190.0 | nM | 6.72 | Inhibitory activity against trypsin | 10782664 |
| Prothrombin | Ki | = | 4600.0 | nM | 5.34 | Inhibitory activity against thrombin | 10782664 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Coagulation factor X | 2 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Canis familiaris | 2 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Prothrombin | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Serine protease 1 | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | ADMET | 1 |
| 10782664 | 10.1016/s0960-894x(00)00097-4 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine