Compound Detail
CHEMBL571058
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Basic Information
| ChEMBL ID | CHEMBL571058 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYDUFLRXXWEPTB-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
392.4
MW (Da)
4.14
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 9.39 | 8.01 | 0.4 | 2 |
| HCT-116 CHEMBL394 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 0.41 | nM | 9.39 | Inhibition of human recombinant NQO1 | 19877692 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 233.0 | nM | 6.63 | Inhibition of human recombinant NQO1 in presence of BSA | 19877692 |
| HCT-116 | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human HCT116 cells assessed as reduction in cell number aft... | 19877692 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19877692 | 10.1021/jm9011609 | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 19877692 | 10.1021/jm9011609 | MIA PaCa-2 | 2 |
| 19877692 | 10.1021/jm9011609 | HCT-116 | 2 |
Data from ChEMBL 36 via Core Engine