Compound Detail
CHEMBL2016875
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N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3cn(nn3)Cc3cccc([n+]3[O-])Cn3cc(nn3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL2016875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHMXQSCNNYBMEN-URLMMPGGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
698.8
MW (Da)
-0.73
ALogP
12
HBA
5
HBD
242.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 8.05 | 8.05 | 8.9 | 1 |
| Plasma kallikrein CHEMBL2000 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 5.93 | 5.93 | 1180.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.5 | 5.5 | 3123.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 8.9 | nM | 8.05 | Inhibition of plasmin by dixon plot method | 22276953 |
| Plasma kallikrein | Ki | = | 67.0 | nM | 7.17 | Inhibition of plasma kallikrein by dixon plot method | 22276953 |
| Prothrombin | Ki | = | 1180.0 | nM | 5.93 | Inhibition of thrombin by dixon plot method | 22276953 |
| Coagulation factor X | Ki | = | 3123.0 | nM | 5.5 | Inhibition of factor 10a by dixon plot method | 22276953 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22276953 | 10.1021/jm2011996 | Plasminogen | 1 |
| 22276953 | 10.1021/jm2011996 | Plasma kallikrein | 1 |
| 22276953 | 10.1021/jm2011996 | Prothrombin | 1 |
| 22276953 | 10.1021/jm2011996 | Coagulation factor X | 1 |
| 22276953 | 10.1021/jm2011996 | Vitamin K-dependent protein C | 1 |
Data from ChEMBL 36 via Core Engine