Compound Detail
CHEMBL3647998
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N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccc(Cl)c(Cl)c2)cc1
Basic Information
| ChEMBL ID | CHEMBL3647998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ITGOAPKQQWGASV-QGZVFWFLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
516.4
MW (Da)
0.49
ALogP
6
HBA
6
HBD
174.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase plasminogen activator surface receptor CHEMBL3638329 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Serine protease 1 CHEMBL3638328 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Prothrombin CHEMBL3078 | Ki | 5.08 | 5.08 | 8300.0 | 1 |
| Plasminogen CHEMBL3204 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase plasminogen activator surface receptor | Ki | = | 110.0 | nM | 6.96 | Enzyme Assay: Inhibition constant of the compound against Plasminogen activator ... | - |
| Serine protease 1 | Ki | = | 600.0 | nM | 6.22 | Enzyme Assay: Inhibition constant of the compound against Trypsin | - |
| Prothrombin | Ki | = | 8300.0 | nM | 5.08 | Enzyme Assay: Inhibition constant of the compound against Thrombin | - |
| Plasminogen | Ki | = | 32000.0 | nM | 4.5 | Enzyme Assay: Inhibition constant of the compound against Plasmin | - |
Data from ChEMBL 36 via Core Engine