Compound Detail
CHEMBL539047
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Cl.N=C(N)N1CCCC(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
Basic Information
| ChEMBL ID | CHEMBL539047 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MMCCMGUXUMXPLP-GKZDDVGUSA-N |
| Parent Compound | CHEMBL1189594 |
| Active Moiety | CHEMBL1189594 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
2.45
ALogP
4
HBA
4
HBD
128.4
PSA (Ų)
0.28
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 4.38 | 4.38 | 42000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 47.0 | nM | 7.33 | In vitro binding affinity by measuring the inhibition of human thrombin | 7966150 |
| Serine protease 1 | Ki | = | 42000.0 | nM | 4.38 | In vitro binding affinity by measuring the inhibition of bovine trypsin | 7966150 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7966150 | 10.1021/jm00049a008 | Prothrombin | 1 |
| 7966150 | 10.1021/jm00049a008 | Serine protease 1 | 1 |
| 7966150 | 10.1021/jm00049a008 | Thrombin & trypsin | 1 |
Data from ChEMBL 36 via Core Engine