Compound Detail
CHEMBL4454218
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Basic Information
| ChEMBL ID | CHEMBL4454218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CNNGEGIXLUSBFG-BUVRLJJBSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
354.4
MW (Da)
4.75
ALogP
5
HBA
1
HBD
59.4
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] CHEMBL3959 | IC50 | 6.43 | 6.43 | 372.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.66 | 5.605 | 2200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Ribosyldihydronicotinamide dehydrogenase [quinone] | IC50 | = | 372.0 | nM | 6.43 | Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP a... | 31514018 |
| SK-OV-3 | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... | 31514018 |
| SK-OV-3 | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... | 31514018 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31514018 | 10.1016/j.ejmech.2019.111649 | SK-OV-3 | 2 |
| 31514018 | 10.1016/j.ejmech.2019.111649 | Ribosyldihydronicotinamide dehydrogenase [quinone] | 1 |
| 31514018 | 10.1016/j.ejmech.2019.111649 | NAD(P)H dehydrogenase [quinone] 1 | 1 |
Data from ChEMBL 36 via Core Engine