Compound Detail
CHEMBL3403531
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCN(C(=O)NCc3ccc(Br)cc3)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL3403531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJXGLJBDCNUTAI-LJAQVGFWSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
677.6
MW (Da)
3.83
ALogP
5
HBA
4
HBD
148.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Ki 3 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 5.34 | 5.34 | 4600.0 | 1 |
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | IC50 | 5.08 | 5.08 | 8400.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | Ki | 4.79 | 4.79 | 16200.0 | 1 |
| Hepatocyte growth factor activator CHEMBL3351190 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | Ki | = | 48.0 | nM | 7.32 | Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mi... | 25882520 |
| Serine protease hepsin | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant human C-terminal 10-His tagged hepsin (Arg45 to Leu417... | 31803403 |
| Suppressor of tumorigenicity 14 protein | Ki | = | 4600.0 | nM | 5.34 | Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubate... | 25882520 |
| Suppressor of tumorigenicity 14 protein | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of recombinant human N-terminal met-His6-tagged matriptase catalytic ... | 31803403 |
| Hepatocyte growth factor activator | Ki | = | 16200.0 | nM | 4.79 | Inhibition of recombinant N-terminal His-tagged HGFA (unknown origin) expressed ... | 25882520 |
| Hepatocyte growth factor activator | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of recombinant HGFA serine protease domain (unknown origin) using Boc... | 31803403 |
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 |
| 31803403 | 10.1039/C9MD00234K | Hepatocyte growth factor activator | 1 |
| 31803403 | 10.1039/C9MD00234K | Serine protease hepsin | 1 |
| 31803403 | 10.1039/C9MD00234K | Suppressor of tumorigenicity 14 protein | 1 |
Data from ChEMBL 36 via Core Engine