Compound Detail
CHEMBL7656
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CN(C(=O)[C@H](Cc1ccc(C(=N)N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL7656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TVTAJKGLDXBFHL-DEOSSOPVSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
3.41
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.34
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.17 | 8.17 | 6.8 | 3 |
| Serine protease 1 CHEMBL3769 | Ki | 4.79 | 4.79 | 16200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 6.8 | nM | 8.17 | Binding affinity towards human thrombin | 9873581 |
| Prothrombin | Ki | = | 6.8 | nM | 8.17 | Compound was evaluated for its inhibitory activity against human thrombin | 9873414 |
| Prothrombin | Ki | = | 6.8 | nM | 8.17 | Binding affinity against human thrombin | 11909707 |
| Serine protease 1 | Ki | = | 16200.0 | nM | 4.79 | Compound was evaluated for its inhibitory activity against bovine trypsin | 9873414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873581 | 10.1016/s0960-894x(98)00456-9 | Prothrombin | 1 |
| 9873581 | 10.1016/s0960-894x(98)00456-9 | ADMET | 1 |
| 9873414 | 10.1016/s0960-894x(98)00293-5 | Prothrombin | 1 |
| 9873414 | 10.1016/s0960-894x(98)00293-5 | Serine protease 1 | 1 |
| 11909707 | 10.1016/s0960-894x(02)00093-8 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine