Compound Detail
CHEMBL555314
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Cl.N=C(N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccc([N+](=O)[O-])cc2)NS(=O)(=O)c2ccc3ccccc3c2)C1
Basic Information
| ChEMBL ID | CHEMBL555314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SERLNEZEYFAWQD-BROMNNCMSA-N |
| Parent Compound | CHEMBL1195767 |
| Active Moiety | CHEMBL1195767 |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
2.36
ALogP
6
HBA
4
HBD
171.5
PSA (Ų)
0.14
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 10.0 | nM | 8.0 | In vitro binding affinity by measuring the inhibition of human thrombin | 7966150 |
| Serine protease 1 | Ki | = | 12000.0 | nM | 4.92 | 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