Compound Detail
CHEMBL3219095
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCC(NC(=O)Nc3ccccc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3219095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKEJUCCPDCRMPC-MHZLTWQESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
634.8
MW (Da)
1.96
ALogP
7
HBA
7
HBD
212.6
PSA (Ų)
0.12
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 5.89 | 5.89 | 1300.0 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 5.47 | 5.47 | 3410.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 5.03 | 5.03 | 9250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 14.0 | nM | 7.85 | Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as subst... | - |
| Transmembrane protease serine 6 | Ki | = | 1300.0 | nM | 5.89 | Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-A... | - |
| Coagulation factor X | Ki | = | 3410.0 | nM | 5.47 | Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate | - |
| Prothrombin | Ki | = | 9250.0 | nM | 5.03 | Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate | - |
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