Compound Detail
CHEMBL78053
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL78053 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMBZABLUXSWSNA-HZFUHODCSA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
690.9
MW (Da)
1.93
ALogP
9
HBA
6
HBD
209.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII CHEMBL3991 | IC50 | 6.7 | 6.7 | 200.0 | 3 |
| Coagulation factor X CHEMBL244 | IC50 | 6.54 | 6.54 | 290.0 | 3 |
| Prothrombin CHEMBL204 | IC50 | 4.0 | 4.0 | 100000.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII | IC50 | = | 200.0 | nM | 6.7 | Inhibitory activity against tissue coagulation factor VII. | 12954057 |
| Coagulation factor VII | IC50 | = | 200.0 | nM | 6.7 | Inhibition of tissue coagulation factor VII | 12824035 |
| Coagulation factor VII | IC50 | = | 200.0 | nM | 6.7 | Inhibition of human factor 7a | 18053726 |
| Coagulation factor X | IC50 | = | 290.0 | nM | 6.54 | Inhibitory activity against coagulation factor X. | 12954057 |
| Coagulation factor X | IC50 | = | 290.0 | nM | 6.54 | Inhibition of coagulation factor X | 12824035 |
| Coagulation factor X | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human factor 10a | 18053726 |
| Prothrombin | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against thrombin (IIa). | 12954057 |
| Prothrombin | IC50 | = | 100000.0 | nM | 4.0 | Inhibitory activity against thrombin (IIa) | 12824035 |
| Prothrombin | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of human alpha-thrombin | 18053726 |
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 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Prothrombin | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor X | 1 |
| 18053726 | 10.1016/j.bmc.2007.11.015 | Coagulation factor VII | 1 |
Data from ChEMBL 36 via Core Engine