Compound Detail
CHEMBL451242
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CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
Basic Information
| ChEMBL ID | CHEMBL451242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZUYOUPIMWZZNEX-RBUKOAKNSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.6
MW (Da)
1.08
ALogP
5
HBA
4
HBD
145.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 8.0 | 8.0 | 9.9 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.5 | nM | 9.3 | Binding affinity against human thrombin | 11909707 |
| Serine protease 1 | Ki | = | 9.9 | nM | 8.0 | Binding affinity against bovine trypsin | 11909707 |
| Coagulation factor X | Ki | = | 5000.0 | nM | 5.3 | Compound was evaluated for the binding affinity against human Coagulation factor... | 11909707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Prothrombin | 1 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Serine protease 1 | 1 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine