Compound Detail
CHEMBL4447586
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Basic Information
| ChEMBL ID | CHEMBL4447586 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DRVAZFUNEVUHRZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
325.3
MW (Da)
3.45
ALogP
4
HBA
2
HBD
63.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 5.54 | 4.835 | 2906.0 | 2 |
| TOV112D CHEMBL3707166 | IC50 | 4.24 | 4.225 | 57300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 2906.0 | nM | 5.54 | Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP a... | 31514018 |
| TOV112D | IC50 | = | 57300.0 | nM | 4.24 | Cytotoxicity against human TOV112D cells expressing NQO2 assessed as reduction i... | 31514018 |
| TOV112D | IC50 | = | 61300.0 | nM | 4.21 | Cytotoxicity against human TOV112D cells transfected with empty vector assessed ... | 31514018 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 74000.0 | nM | 4.13 | Inhibition of NQO2 in human SKOV3 cells assessed as reduction in cell viability ... | 31514018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31514018 | 10.1016/j.ejmech.2019.111649 | SK-OV-3 | 4 |
| 31514018 | 10.1016/j.ejmech.2019.111649 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 2 |
| 31514018 | 10.1016/j.ejmech.2019.111649 | TOV112D | 2 |
| 31514018 | 10.1016/j.ejmech.2019.111649 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
Data from ChEMBL 36 via Core Engine