Compound Detail
CHEMBL46842
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CCCc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(C(=N)N)cc2)C(=O)N(C)C2CCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL46842 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLQXDEDATDHCQS-QHCPKHFHSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
470.6
MW (Da)
3.21
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 9.08 | 9.08 | 0.8 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 5.61 | 5.61 | 2440.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 0.84 | nM | 9.08 | Compound was evaluated for its inhibitory activity against human thrombin | 9873414 |
| Serine protease 1 | Ki | = | 2440.0 | nM | 5.61 | Compound was evaluated for its inhibitory activity against bovine trypsin | 9873414 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873414 | 10.1016/s0960-894x(98)00293-5 | Prothrombin | 1 |
| 9873414 | 10.1016/s0960-894x(98)00293-5 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine