Compound Detail
CHEMBL138478
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CN(C(=O)Cc1c[nH]c2ccc(C(=N)N)cc12)c1ccc(-c2ccccc2S(N)(=O)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL138478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDEBRVLRSCFDGV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.6
MW (Da)
2.97
ALogP
4
HBA
4
HBD
146.1
PSA (Ų)
0.26
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Serine protease 1 CHEMBL209 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 41.0 | nM | 7.39 | Binding affinity against human coagulation factor X | 11087565 |
| Serine protease 1 | Ki | = | 600.0 | nM | 6.22 | Binding affinity against human trypsin | 11087565 |
| Prothrombin | Ki | = | 14000.0 | nM | 4.85 | Binding affinity against human thrombin | 11087565 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087565 | 10.1021/jm000113t | Coagulation factor X | 1 |
| 11087565 | 10.1021/jm000113t | Prothrombin | 1 |
| 11087565 | 10.1021/jm000113t | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine