Compound Detail
CHEMBL4585392
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Cn1ccc2c1c1c(-c3ccoc3)ncnc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL4585392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGNXUGRHMLWNMG-NFBAFIMDSA-N |
4
Targets
6
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 4 meas. best 6.03
EC50 2 meas. best 5.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| K562 CHEMBL385 | IC50 | 6.03 | 6.03 | 940.0 | 1 |
| U2OS CHEMBL615023 | IC50 | 5.62 | 5.62 | 2410.0 | 1 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.46 | 5.075 | 3450.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.09 | 5.07 | 8160.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| K562 | IC50 | = | 940.0 | nM | 6.03 | Antiproliferative activity against human K562 cells after 3 days by MTS assay | 30281308 |
| U2OS | IC50 | = | 2410.0 | nM | 5.62 | Antiproliferative activity against human U2OS cells after 3 days by MTS assay | 30281308 |
| Hepatitis C virus | EC50 | = | 3450.0 | nM | 5.46 | Antiviral activity against Hepatitis C virus genotype 2a infected in human Huh-l... | 30281308 |
| HCT-116 | IC50 | = | 8160.0 | nM | 5.09 | Antiproliferative activity against human HCT116 cells after 3 days by MTS assay | 30281308 |
| HCT-116 | IC50 | = | 9000.0 | nM | 5.05 | Antiproliferative activity against p53 gene knocked out human HCT116 cells after... | 30281308 |
| Hepatitis C virus | EC50 | = | 20210.0 | nM | 4.69 | Antiviral activity against Hepatitis C virus genotype 1b infected in human Huh-l... | 30281308 |
Literature References
Data from ChEMBL 36 via Core Engine