Compound Detail
CHEMBL270834
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N=C(N)NCCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)CCc1ccccc1)C(=O)c1nc2ccccc2o1
Basic Information
| ChEMBL ID | CHEMBL270834 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WOLHGVQMGPTOEN-FCHUYYIVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
-0.33
ALogP
9
HBA
9
HBD
271.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Plasma kallikrein CHEMBL2000 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 7.54 | 7.54 | 29.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 7.44 | 7.44 | 36.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human factor 10a | 18053726 |
| Plasma kallikrein | IC50 | = | 13.0 | nM | 7.89 | Inhibition of kallikrein | 18053726 |
| Tissue-type plasminogen activator | IC50 | = | 29.0 | nM | 7.54 | Inhibition of tPA | 18053726 |
| Plasminogen | IC50 | = | 36.0 | nM | 7.44 | Inhibition of plasmin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor X | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Tissue-type plasminogen activator | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Plasminogen | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Plasma kallikrein | 1 |
Data from ChEMBL 36 via Core Engine