Compound Detail
CHEMBL4127274
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N=C(N)Nc1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4127274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FNQUEHLUBKLFDF-PKOBYXMFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
0.83
ALogP
5
HBA
6
HBD
160.6
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine protease hepsin CHEMBL2079849 | IC50 | 5.4 | 5.4 | 4020.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine protease hepsin | IC50 | = | 4020.0 | nM | 5.4 | Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... | 29701962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Serine protease hepsin | 1 |
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Urokinase-type plasminogen activator | 1 |
Data from ChEMBL 36 via Core Engine