Compound Detail
CHEMBL393979
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COC(=O)NC(Cc1ccc(NC(=N)N)cc1)P(=O)(Oc1ccc(NC(C)=O)cc1)Oc1ccc(NC(C)=O)cc1
Basic Information
| ChEMBL ID | CHEMBL393979 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYDDQNBUEWMIFT-UHFFFAOYSA-N |
11
Targets
11
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
582.5
MW (Da)
4.48
ALogP
8
HBA
6
HBD
194.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Urokinase-type plasminogen activator CHEMBL3286 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| Urokinase-type plasminogen activator CHEMBL1075311 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Urokinase-type plasminogen activator CHEMBL1075245 | IC50 | 7.61 | 7.61 | 24.5 | 1 |
| Prothrombin CHEMBL204 | IC50 | 5.95 | 5.95 | 1130.0 | 1 |
| Plasminogen CHEMBL3204 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Plasminogen CHEMBL1801 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Prothrombin CHEMBL1075308 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
| Plasminogen CHEMBL1075299 | IC50 | 5.32 | 5.32 | 4800.0 | 1 |
| Tissue-type plasminogen activator CHEMBL1873 | IC50 | 5.21 | 5.21 | 6100.0 | 1 |
| Coagulation factor X CHEMBL244 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| Prothrombin CHEMBL3078 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 35.0 | hr | - |
| T1/2 | 336.0 | hr | - |
| T1/2 | 64.0 | hr | - |
| T1/2 | 3.0 | hr | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Urokinase-type plasminogen activator | IC50 | = | 3.4 | nM | 8.47 | Inhibition of human uPA | 18052026 |
| Urokinase-type plasminogen activator | IC50 | = | 8.0 | nM | 8.1 | Inhibition of mouse uPA | 18052026 |
| Urokinase-type plasminogen activator | IC50 | = | 24.5 | nM | 7.61 | Inhibition of rat uPA | 18052026 |
| Prothrombin | IC50 | = | 1130.0 | nM | 5.95 | Inhibition of human thrombin | 18052026 |
| Plasminogen | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of rat plasmin | 18052026 |
| Plasminogen | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human plasmin | 18052026 |
| Prothrombin | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of mouse thrombin | 18052026 |
| Plasminogen | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of mouse plasmin | 18052026 |
| Tissue-type plasminogen activator | IC50 | = | 6100.0 | nM | 5.21 | Inhibition of human recombinant tPA | 18052026 |
| Coagulation factor X | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of factor 10a | 18052026 |
| Prothrombin | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of rat thrombin | 18052026 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18052026 | 10.1021/jm700962j | Rattus norvegicus | 14 |
| 18052026 | 10.1021/jm700962j | NON-PROTEIN TARGET | 10 |
| 18052026 | 10.1021/jm700962j | No relevant target | 5 |
| 18052026 | 10.1021/jm700962j | Urokinase-type plasminogen activator | 4 |
| 18052026 | 10.1021/jm700962j | Unchecked | 4 |
| 18052026 | 10.1021/jm700962j | Plasminogen | 3 |
| 18052026 | 10.1021/jm700962j | Prothrombin | 3 |
| 18052026 | 10.1021/jm700962j | Tissue-type plasminogen activator | 1 |
| 18052026 | 10.1021/jm700962j | Coagulation factor X | 1 |
| 18052026 | 10.1021/jm700962j | ADMET | 1 |
| 18052026 | 10.1021/jm700962j | Plasma | 1 |
Data from ChEMBL 36 via Core Engine