Compound Detail
CHEMBL337306
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C/N=C(/N)CCCC[C@H]1C(=O)O[C@H]2Cc3ccc(-c4ccc(O)cc4)cc3[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL337306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSPJHSQOZNBJDC-CBQOVEMMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
378.5
MW (Da)
3.79
ALogP
4
HBA
2
HBD
84.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 1600.0 | nM | 5.8 | Inhibitory activity against human thrombin was determined | 10091697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10091697 | 10.1016/s0960-894x(99)00002-5 | Prothrombin | 1 |
| 10091697 | 10.1016/s0960-894x(99)00002-5 | Serine protease 1 | 1 |
| 10091697 | 10.1016/s0960-894x(99)00002-5 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine