Compound Detail
CHEMBL9582
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CN(C(=O)[C@H](Cc1ccc(C(N)NN)cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1
Basic Information
| ChEMBL ID | CHEMBL9582 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AXMQONLDXIGLCG-PMCHYTPCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
513.7
MW (Da)
2.67
ALogP
6
HBA
4
HBD
130.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 10.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 10.35 | 10.35 | 0.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.045 | nM | 10.35 | Binding affinity was determined against human thrombin | 11297451 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11297451 | 10.1021/jm000405u | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine