Compound Detail
CHEMBL3219072
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CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccccc3F)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3219072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPYOLAUMEZMPRQ-LJAQVGFWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
607.8
MW (Da)
3.82
ALogP
5
HBA
4
HBD
145.4
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 2.0 | nM | 8.7 | Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate | - |
| Suppressor of tumorigenicity 14 protein | Ki | = | 120.0 | nM | 6.92 | Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as subst... | - |
| Coagulation factor X | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate | - |
| Transmembrane protease serine 6 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-A... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20074K | Suppressor of tumorigenicity 14 protein | 1 |
| - | 10.1039/C2MD20074K | Coagulation factor X | 1 |
| - | 10.1039/C2MD20074K | Prothrombin | 1 |
| - | 10.1039/C2MD20074K | Transmembrane protease serine 6 | 1 |
Data from ChEMBL 36 via Core Engine