Compound Detail
CHEMBL4580524
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Cn1ccc2c1c1c(-c3ccco3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4580524 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSVFMNVMXIWEAW-NFBAFIMDSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
0.79
ALogP
9
HBA
3
HBD
118.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.15
EC50 1 meas. best 6.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Hepatitis C virus CHEMBL379 | EC50 | 6.66 | 6.66 | 220.0 | 1 |
| Adenosine kinase CHEMBL3589 | IC50 | 5.15 | 5.15 | 7120.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.13 | 5.13 | 7370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Hepatitis C virus | EC50 | = | 220.0 | nM | 6.66 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... | 30281308 |
| Adenosine kinase | IC50 | = | 7120.0 | nM | 5.15 | Inhibition of recombinant human ADK using [3H]-adenosine as substrate after 20 m... | 30281308 |
| U2OS | IC50 | = | 7370.0 | nM | 5.13 | Antiproliferative activity against human U2OS cells after 3 days by MTS assay | 30281308 |
Literature References
Data from ChEMBL 36 via Core Engine