Compound Detail
CHEMBL558610
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CC(=O)Nc1ccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCC2CCCN(C(=N)N)C2)cc1.Cl
Basic Information
| ChEMBL ID | CHEMBL558610 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHQIZYOETMQJDU-IZXOHAHPSA-N |
| Parent Compound | CHEMBL1196912 |
| Active Moiety | CHEMBL1196912 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
550.7
MW (Da)
2.41
ALogP
5
HBA
5
HBD
157.5
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 7.42 | 7.42 | 38.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 38.0 | nM | 7.42 | In vitro binding affinity by measuring the inhibition of human thrombin | 7966150 |
| Serine protease 1 | Ki | = | 20000.0 | nM | 4.7 | 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