Compound Detail
CHEMBL308232
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN=C(N)N)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1
Basic Information
| ChEMBL ID | CHEMBL308232 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVAMEIZCNLFMMR-KJNQLLBQSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
627.9
MW (Da)
2.94
ALogP
7
HBA
6
HBD
184.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.92
Ki 1 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.92 | 6.37 | 120.0 | 2 |
| Coagulation factor X CHEMBL244 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 22.0 | nM | 7.66 | Binding affinity for thrombin was reported | 8035417 |
| Prothrombin | IC50 | = | 120.0 | nM | 6.92 | In vitro activity against thrombin was determined | 8035417 |
| Prothrombin | IC50 | = | 1500.0 | nM | 5.82 | In vitro activity against trypsin was determined | 8035417 |
| Coagulation factor X | IC50 | = | 6000.0 | nM | 5.22 | In vitro activity against Factor Xa was determined | 8035417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8035417 | 10.1021/jm00040a001 | Prothrombin | 3 |
| 8035417 | 10.1021/jm00040a001 | Plasminogen | 1 |
| 8035417 | 10.1021/jm00040a001 | Coagulation factor X | 1 |
| 8035417 | 10.1021/jm00040a001 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine