Compound Detail
CHEMBL4128356
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N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC(C(=O)NCc3cccs3)C2)c1
Basic Information
| ChEMBL ID | CHEMBL4128356 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PIFQUSTVOQWPJQ-NMXAJACMSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
603.8
MW (Da)
3.63
ALogP
6
HBA
4
HBD
145.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.48
Ki 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasminogen CHEMBL1801 | Ki | 6.85 | 6.85 | 140.0 | 1 |
| Serine protease hepsin CHEMBL2079849 | IC50 | 6.48 | 6.325 | 330.0 | 2 |
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 5.61 | 5.415 | 2430.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasminogen | Ki | = | 140.0 | nM | 6.85 | Inhibition of human plasmin | 31658420 |
| Serine protease hepsin | IC50 | = | 330.0 | nM | 6.48 | Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... | 29701962 |
| Serine protease hepsin | IC50 | = | 676.0 | nM | 6.17 | Inhibition of recombinant C-terminal His10-tagged human Hepsin (R45 to L17 resid... | 29701962 |
| Urokinase-type plasminogen activator | IC50 | = | 2430.0 | nM | 5.61 | Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues... | 29701962 |
| Urokinase-type plasminogen activator | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of recombinant C-terminal His10-tagged human uPA (M1 to L431 residues... | 29701962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Serine protease hepsin | 2 |
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Urokinase-type plasminogen activator | 2 |
| 29701962 | 10.1021/acs.jmedchem.7b01698 | Unchecked | 1 |
| 31658420 | 10.1021/acs.jmedchem.9b01060 | Plasminogen | 1 |
Data from ChEMBL 36 via Core Engine