Compound Detail
CHEMBL407631
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O=C(NCC#Cc1c[nH]cn1)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL407631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZCNNGYXTMBYEO-IGYGKHONSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
595.7
MW (Da)
3.19
ALogP
5
HBA
3
HBD
124.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL204 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Serine protease 1 CHEMBL3769 | Ki | 7.62 | 7.62 | 24.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3.0 | nM | 8.52 | In vitro inhibition of human thrombin. | 11133089 |
| Serine protease 1 | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against Bovine Trypsin | 11133089 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Prothrombin | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | Serine protease 1 | 1 |
| 11133089 | 10.1016/s0960-894x(00)00579-5 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine