Compound Detail
CHEMBL402935
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CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL402935 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HYAFCDGYRQSGGV-MRLUPLGUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
655.9
MW (Da)
2.34
ALogP
8
HBA
6
HBD
196.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor VII CHEMBL3991 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor VII | IC50 | = | 300.0 | nM | 6.52 | Inhibition of human factor 7a | 18053726 |
| Coagulation factor X | IC50 | = | 380.0 | nM | 6.42 | Inhibition of human factor 10a | 18053726 |
| Prothrombin | IC50 | = | 19000.0 | nM | 4.72 | Inhibition of human alpha-thrombin | 18053726 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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