Compound Detail
CHEMBL84536
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COc1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL84536 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHIIMRNIOQCDJV-GXRAEGJDSA-N |
2
Targets
2
Activities
1
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 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 160.0 | nM | 6.8 | Inhibitory concentration required against thrombin was determined | 10498197 |
| Serine protease 1 | IC50 | = | 14000.0 | nM | 4.85 | Inhibitory concentration required against trypsin was determined | 10498197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10498197 | 10.1016/s0960-894x(99)00419-9 | Prothrombin | 2 |
| 10498197 | 10.1016/s0960-894x(99)00419-9 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine