Compound Detail
CHEMBL344204
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N=C(N)NCCC[C@@H](C=O)NC(=O)CN1CCCC[C@H](NS(=O)(=O)Cc2ccccc2)C1=O
Basic Information
| ChEMBL ID | CHEMBL344204 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PTYYNQHOHSWREY-ROUUACIJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
1
Known Names
Molecular Properties
480.6
MW (Da)
-0.57
ALogP
6
HBA
5
HBD
174.6
PSA (Ų)
0.12
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 7.69 | 7.69 | 20.6 | 1 |
| Trypsin II CHEMBL4472 | IC50 | 6.48 | 6.48 | 329.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | IC50 | = | 0.71 | nM | 9.15 | Compound was evaluated for inhibition of amidolytic activity for chromogenic sub... | 8917638 |
| Coagulation factor X | IC50 | = | 20.6 | nM | 7.69 | Compound was evaluated for inhibition of amidolytic activity for chromogenic sub... | 8917638 |
| Trypsin II | IC50 | = | 329.0 | nM | 6.48 | Compound was evaluated for inhibition of amidolytic activity for chromogenic sub... | 8917638 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8917638 | 10.1021/jm960607j | Prothrombin | 1 |
| 8917638 | 10.1021/jm960607j | Trypsin II | 1 |
| 8917638 | 10.1021/jm960607j | Coagulation factor X | 1 |
| 8917638 | 10.1021/jm960607j | Thrombin & trypsin | 1 |
| 8917638 | 10.1021/jm960607j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine