Compound Detail
CHEMBL238708
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N=C(N)c1ccc(CC(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL238708 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEPDBOTWGZBWKM-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
6.12
ALogP
6
HBA
3
HBD
123.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 7.17 | 7.17 | 67.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Prothrombin CHEMBL204 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 67.0 | nM | 7.17 | Inhibition of human uPA | 18052026 |
| Plasminogen | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of human plasmin | 18052026 |
| Tissue-type plasminogen activator | IC50 | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant tPA | 18052026 |
| Prothrombin | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human thrombin | 18052026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18052026 | 10.1021/jm700962j | Unchecked | 3 |
| 18052026 | 10.1021/jm700962j | Urokinase-type plasminogen activator | 2 |
| 9632362 | 10.1021/jm970543s | Granzyme A | 1 |
| 9632362 | 10.1021/jm970543s | Granzyme K | 1 |
| 9632362 | 10.1021/jm970543s | Tryptase | 1 |
| 9632362 | 10.1021/jm970543s | Serine protease 1 | 1 |
| 18052026 | 10.1021/jm700962j | Tissue-type plasminogen activator | 1 |
| 18052026 | 10.1021/jm700962j | Plasminogen | 1 |
| 18052026 | 10.1021/jm700962j | Prothrombin | 1 |
| 18052026 | 10.1021/jm700962j | Coagulation factor X | 1 |
Data from ChEMBL 36 via Core Engine