Compound Detail
CHEMBL83681
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(C[C@H]2C(=O)N(CCCc3ccccc3)CC(=O)N2CC(=O)N[C@@H](CC2CCCN(C(=N)N)C2)C(=O)c2nccs2)cc1
Basic Information
| ChEMBL ID | CHEMBL83681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWPUXJXGOLTDRT-DBESADCWSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
673.8
MW (Da)
2.73
ALogP
8
HBA
3
HBD
162.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.46
Ki 1 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.37 | 7.37 | 43.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 43.0 | nM | 7.37 | Binding affinity against thrombin | 10498196 |
| Prothrombin | IC50 | = | 350.0 | nM | 6.46 | Inhibitory activity against human thrombin | 10498196 |
| Serine protease 1 | IC50 | = | 3800.0 | nM | 5.42 | Inhibitory activity against human trypsin | 10498196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498196 | 10.1016/s0960-894x(99)00418-7 | Prothrombin | 2 |
| 10498196 | 10.1016/s0960-894x(99)00418-7 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine