Compound Detail
CHEMBL84461
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N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2CCc2ccccc2)C(=O)c2nccs2)C1
Basic Information
| ChEMBL ID | CHEMBL84461 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAERJHXEXPFRGS-KEKPXRHTSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
657.8
MW (Da)
3.11
ALogP
7
HBA
3
HBD
152.8
PSA (Ų)
0.14
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.23
Ki 1 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 6.98 | 6.98 | 105.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
| Serine protease 1 CHEMBL209 | IC50 | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 105.0 | nM | 6.98 | Binding affinity against thrombin | 10498196 |
| Prothrombin | IC50 | = | 590.0 | nM | 6.23 | Inhibitory activity against human thrombin | 10498196 |
| Serine protease 1 | IC50 | = | 29000.0 | nM | 4.54 | 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