Compound Detail
CHEMBL476968
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Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)/C=C/c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL476968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GDGXJFJBRMKYDL-FYWRMAATSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
8.17
ALogP
5
HBA
0
HBD
47.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
EC50 1 meas. best 4.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Yellow fever virus CHEMBL613731 | EC50 | 4.29 | 4.29 | 51000.0 | 1 |
| Yellow fever virus CHEMBL613731 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of human recombinant NQO2 | 21074425 |
| Yellow fever virus | EC50 | = | 51000.0 | nM | 4.29 | Antiviral activity against IRES-luciferase tagged Yellow fever virus in BHK15 ce... | 18610998 |
| Yellow fever virus | IC50 | = | 51000.0 | nM | 4.29 | Antiviral activity against Yellow fever virus | 25791449 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21074425 | 10.1016/j.bmcl.2010.10.070 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 3 |
| 18610998 | 10.1021/jm800412d | ADMET | 2 |
| 18610998 | 10.1021/jm800412d | Yellow fever virus | 1 |
| 21074425 | 10.1016/j.bmcl.2010.10.070 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
| 25791449 | 10.1016/j.bmcl.2015.02.059 | Yellow fever virus | 1 |
Data from ChEMBL 36 via Core Engine