Compound Detail
CHEMBL3219103
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3Cl)c2)C(=O)N2CCC(NC(=O)NC3CCCCC3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3219103 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VXMYQVUXZGHVKU-HKBQPEDESA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
699.7
MW (Da)
5.46
ALogP
5
HBA
5
HBD
157.5
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transmembrane protease serine 2 CHEMBL1795140 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 8.29 | 8.29 | 5.1 | 1 |
| Coagulation factor X CHEMBL244 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Prothrombin CHEMBL4471 | Ki | 6.2 | 6.2 | 630.0 | 1 |
| Transmembrane protease serine 6 CHEMBL1795139 | Ki | 6.03 | 6.03 | 940.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.57 | 5.57 | 2700.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 4.74 | 4.74 | 18100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transmembrane protease serine 2 | Ki | = | 3.0 | nM | 8.52 | Inhibition of TMPRSS2 (unknown origin) expressed in Escherichia coli BL21 (DE3) ... | 34543844 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 5.1 | nM | 8.29 | Inhibition of matriptase (unknown origin) using MeSO2-D-Cha-Gly-Arg-pNA as subst... | - |
| Coagulation factor X | Ki | = | 20.0 | nM | 7.7 | Inhibition of human factor 10a using CH3OCO-D-Cha-Gly-Arg-pNA as substrate | - |
| Prothrombin | Ki | = | 630.0 | nM | 6.2 | Inhibition of bovine thrombin using MeSO2-D-Cha-Gly-Arg-pNA as substrate | - |
| Transmembrane protease serine 6 | Ki | = | 940.0 | nM | 6.03 | Inhibition of matriptase-2 (unknown origin) expressed in HEK293 cells using ln-A... | - |
| Unchecked | Ki | = | 2700.0 | nM | 5.57 | Inhibition of recombinant human airway trypsin-like protease by fluorescence ass... | - |
| Urokinase-type plasminogen activator | Ki | = | 18100.0 | nM | 4.74 | Inhibition of human uPA using Bzbeta-Ala-Gly-Arg-pNA as substrate | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20074K | Unchecked | 2 |
| - | 10.1039/C2MD20074K | Suppressor of tumorigenicity 14 protein | 1 |
| - | 10.1039/C2MD20074K | Coagulation factor X | 1 |
| - | 10.1039/C2MD20074K | Prothrombin | 1 |
| - | 10.1039/C2MD20074K | Urokinase-type plasminogen activator | 1 |
| - | 10.1039/C2MD20074K | Transmembrane protease serine 6 | 1 |
| 34543844 | 10.1016/j.bmc.2021.116389 | Transmembrane protease serine 2 | 1 |
Data from ChEMBL 36 via Core Engine