Compound Detail
CHEMBL252937
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N=C(N)c1ccc(CNC(=O)[C@H](CO)NC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL252937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNOKJHWJKULOGM-ZWKOTPCHSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
-1.46
ALogP
7
HBA
7
HBD
194.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.7
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL3286 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Serine protease 1 CHEMBL3638328 | Ki | 7.66 | 7.66 | 22.0 | 1 |
| Urokinase plasminogen activator surface receptor CHEMBL3638329 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Transmembrane protease serine 11D CHEMBL1795138 | Ki | 7.11 | 7.11 | 78.0 | 1 |
| Plasminogen CHEMBL3204 | Ki | 6.12 | 6.12 | 750.0 | 1 |
| Prothrombin CHEMBL3078 | Ki | 4.85 | 4.85 | 14000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 20.0 | nM | 7.7 | Inhibition of uPA | 18163548 |
| Urokinase-type plasminogen activator | Ki | = | 20.0 | nM | 7.7 | Inhibition of human uPA | 26575094 |
| Serine protease 1 | Ki | = | 22.0 | nM | 7.66 | Enzyme Assay: Inhibition constant of the compound against Trypsin | - |
| Urokinase plasminogen activator surface receptor | Ki | = | 25.0 | nM | 7.6 | Enzyme Assay: Inhibition constant of the compound against Plasminogen activator ... | - |
| Transmembrane protease serine 11D | Ki | = | 78.0 | nM | 7.11 | Inhibition of human recombinant airway trypsin-like protease HAT using D-cyclohe... | 21741839 |
| Plasminogen | Ki | = | 750.0 | nM | 6.12 | Enzyme Assay: Inhibition constant of the compound against Plasmin | - |
| Prothrombin | Ki | = | 14000.0 | nM | 4.85 | Enzyme Assay: Inhibition constant of the compound against Thrombin | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30707839 | 10.1021/acs.jmedchem.8b01908 | Lewis lung carcinoma cell line | 2 |
| 18163548 | 10.1021/jm701359z | Urokinase-type plasminogen activator | 1 |
| 21741839 | 10.1016/j.bmcl.2011.06.033 | Transmembrane protease serine 11D | 1 |
| 26575094 | 10.1021/acs.jmedchem.5b01171 | Urokinase-type plasminogen activator | 1 |
| 30707839 | 10.1021/acs.jmedchem.8b01908 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine