Compound Detail
CHEMBL3402439
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Cc1ccc(S(=O)(=O)N[C@@H](Cc2cccc(C(=N)N)c2)C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL3402439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLHNGODJVSQPTC-SANMLTNESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
563.7
MW (Da)
2.65
ALogP
6
HBA
3
HBD
145.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein CHEMBL3018 | Ki | 6.21 | 6.21 | 620.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Suppressor of tumorigenicity 14 protein | Ki | = | 620.0 | nM | 6.21 | Inhibition of matripase (unknown origin) using Boc-QAR-AMC as substrate incubate... | 25882520 |
| Serine protease hepsin | Ki | = | 2400.0 | nM | 5.62 | Inhibition of hepsin (unknown origin) using Boc-QAR-AMC as substrate after 30 mi... | 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 | Suppressor of tumorigenicity 14 protein | 1 |
| 25882520 | 10.1016/j.bmc.2015.03.072 | Hepatocyte growth factor activator | 1 |
Data from ChEMBL 36 via Core Engine