Compound Detail
CHEMBL410427
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COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1
Basic Information
| ChEMBL ID | CHEMBL410427 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXQOPRWUMDQLCQ-MHWRWJLKSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
3.26
ALogP
9
HBA
1
HBD
150.4
PSA (Ų)
0.25
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coagulation factor V CHEMBL3618 | IC50 | 5.32 | 4.9267 | 4800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coagulation factor V | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of human factor 5a light chain binding to immobilized phospholipid by... | 17646652 |
| Coagulation factor V | IC50 | = | 5530.0 | nM | 5.26 | Inhibition of human recombinant factor 5a C2 domain binding to immobilized phosp... | 17646652 |
| Coagulation factor V | IC50 | = | 62900.0 | nM | 4.2 | Inhibition of factor 5a-mediated prothrombin activation in human plasma by proth... | 17646652 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17646652 | 10.1073/pnas.0701051104 | Coagulation factor V | 4 |
| 17646652 | 10.1073/pnas.0701051104 | Coagulation factor X | 2 |
| 17646652 | 10.1073/pnas.0701051104 | Prothrombin | 1 |
Data from ChEMBL 36 via Core Engine