Compound Detail
CHEMBL159435
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Nc1nccc2cc(CC(NC(=O)CNS(=O)(=O)c3ccc4ccccc4c3)C(=O)N3CCCCC3)ccc12
Basic Information
| ChEMBL ID | CHEMBL159435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNGWPAXVXOJMED-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
545.7
MW (Da)
2.99
ALogP
6
HBA
3
HBD
134.5
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 55000.0 | nM | 4.26 | Compound was tested for inhibitory activity against thrombin | 10201829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10201829 | 10.1016/s0960-894x(99)00069-4 | Prothrombin | 1 |
| 10201829 | 10.1016/s0960-894x(99)00069-4 | Serine protease 1 | 1 |
| 10201829 | 10.1016/s0960-894x(99)00069-4 | Caco-2 | 1 |
Data from ChEMBL 36 via Core Engine