Compound Detail
CHEMBL544962
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Cl.O=C1N(CCCCCOc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CCN1c1ccncc1
Basic Information
| ChEMBL ID | CHEMBL544962 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDWZKDMZKTXGOJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL297055 |
| Active Moiety | CHEMBL297055 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.5
MW (Da)
5.15
ALogP
5
HBA
0
HBD
88.8
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus A71 CHEMBL612436 | IC50 | 6.23 | 6.23 | 590.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus A71 | IC50 | = | 590.0 | nM | 6.23 | Inhibition concentration against EV-71 | 11931618 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931618 | 10.1021/jm010536a | Unchecked | 3 |
| 11931618 | 10.1021/jm010536a | ADMET | 2 |
| 11931618 | 10.1021/jm010536a | Enterovirus A71 | 1 |
| 11931618 | 10.1021/jm010536a | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine