Compound Detail
CHEMBL78057
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Cc1cccc(C[C@H](NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)c2nccs2)c1
Basic Information
| ChEMBL ID | CHEMBL78057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YNNVWEQXPMIAIP-OIFRRMEBSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
703.9
MW (Da)
2.63
ALogP
8
HBA
5
HBD
198.7
PSA (Ų)
0.05
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | IC50 | 6.8 | 6.8 | 160.0 | 2 |
| Coagulation factor VII CHEMBL3991 | IC50 | 6.77 | 6.77 | 170.0 | 2 |
| Prothrombin CHEMBL204 | IC50 | 4.92 | 4.92 | 12000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | IC50 | = | 160.0 | nM | 6.8 | Inhibitory activity against coagulation factor X. | 12954057 |
| Coagulation factor X | IC50 | = | 160.0 | nM | 6.8 | Inhibition of coagulation factor X | 12824035 |
| Coagulation factor VII | IC50 | = | 170.0 | nM | 6.77 | Inhibitory activity against tissue coagulation factor VII. | 12954057 |
| Coagulation factor VII | IC50 | = | 170.0 | nM | 6.77 | Inhibition of tissue coagulation factor VII | 12824035 |
| Prothrombin | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against thrombin (IIa). | 12954057 |
| Prothrombin | IC50 | = | 12000.0 | nM | 4.92 | Inhibitory activity against thrombin (IIa) | 12824035 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12954057 | 10.1021/jm030130t | Coagulation factor VII | 1 |
| 12954057 | 10.1021/jm030130t | Prothrombin | 1 |
| 12954057 | 10.1021/jm030130t | Coagulation factor X | 1 |
| 12954057 | 10.1021/jm030130t | Thrombin and coagulation factor VII | 1 |
| 12824035 | 10.1016/s0960-894x(03)00398-6 | Coagulation factor VII | 1 |
| 12824035 | 10.1016/s0960-894x(03)00398-6 | Prothrombin | 1 |
| 12824035 | 10.1016/s0960-894x(03)00398-6 | Coagulation factor X | 1 |
| 12824035 | 10.1016/s0960-894x(03)00398-6 | Thrombin and coagulation factor VII | 1 |
Data from ChEMBL 36 via Core Engine