Compound Detail
CHEMBL3403528
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCC(c3ccccc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3403528 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXZHVTJFVSGDSS-LJAQVGFWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
4.42
ALogP
4
HBA
3
HBD
116.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 6.52 | 6.52 | 300.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | Ki | 5.0 | 5.0 | 10100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 300.0 | nM | 6.52 | Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubate... | 25882520 |
| Serine protease hepsin | Ki | = | 3300.0 | nM | 5.48 | Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mi... | 25882520 |
| Hepatocyte growth factor activator | Ki | = | 10100.0 | nM | 5.0 | Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed ... | 25882520 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25882520 | 10.1016/j.bmc.2015.03.072 | Serine protease hepsin | 1 |
| 25882520 | 10.1016/j.bmc.2015.03.072 | Hepatocyte growth factor activator | 1 |
| 25882520 | 10.1016/j.bmc.2015.03.072 | Suppressor of tumorigenicity 14 protein | 1 |
Data from ChEMBL 36 via Core Engine