Compound Detail
CHEMBL79529
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Cc1cn(C)c(-c2cccc(Oc3cc(C(=O)O)cc(Oc4cc(C(=N)N)ccc4O)n3)c2)n1
Basic Information
| ChEMBL ID | CHEMBL79529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWLKYQIQLOMSCA-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
4.06
ALogP
8
HBA
4
HBD
156.6
PSA (Ų)
0.24
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor X CHEMBL244 | Ki | 8.08 | 8.08 | 8.4 | 2 |
| Serine protease 1 CHEMBL3769 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Prothrombin CHEMBL204 | Ki | 6.06 | 6.06 | 880.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor X | Ki | = | 8.4 | nM | 8.08 | Inhibition of human Coagulation factor X was determined | 14667222 |
| Coagulation factor X | Ki | = | 8.4 | nM | 8.08 | Inhibitory constant against human coagulation factor Xa (fXa) | 12036356 |
| Serine protease 1 | Ki | = | 470.0 | nM | 6.33 | Inhibitory constant against bovine trypsin for general specificity against serin... | 12036356 |
| Prothrombin | Ki | = | 880.0 | nM | 6.06 | Inhibitory constant against human coagulation factor II (thrombin) for selectivi... | 12036356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14667222 | 10.1021/jm030288d | Coagulation factor X | 1 |
| 12036356 | 10.1021/jm0200660 | Coagulation factor X | 1 |
| 12036356 | 10.1021/jm0200660 | Prothrombin | 1 |
| 12036356 | 10.1021/jm0200660 | Serine protease 1 | 1 |
Data from ChEMBL 36 via Core Engine