Compound Detail
CHEMBL3219082
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CNC(=O)CCCC1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)CC1
Basic Information
| ChEMBL ID | CHEMBL3219082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FRUYLCHPFRGXFX-LJAQVGFWSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
658.6
MW (Da)
4.99
ALogP
5
HBA
4
HBD
145.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Prothrombin CHEMBL4471 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.13 | 7.13 | 74.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 6.64 | 6.64 | 230.0 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Prothrombin | Ki | = | 3.0 | nM | 8.52 | Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate | - |
| Suppressor of tumorigenicity 14 protein | Ki | = | 74.0 | nM | 7.13 | Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as subst... | - |
| Coagulation factor X | Ki | = | 230.0 | nM | 6.64 | Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate | - |
| Transmembrane protease serine 6 | Ki | = | 1600.0 | nM | 5.8 | 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