Compound Detail
CHEMBL570570
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Basic Information
| ChEMBL ID | CHEMBL570570 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPIJTYZBTQWJKI-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.66
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 9.74 | 8.085 | 0.2 | 2 |
| HCT-116 CHEMBL394 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 4.03 | 4.03 | 93000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 0.18 | nM | 9.74 | Inhibition of human recombinant NQO1 | 19877692 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 370.0 | nM | 6.43 | Inhibition of human recombinant NQO1 in presence of BSA | 19877692 |
| HCT-116 | IC50 | = | 26000.0 | nM | 4.58 | Cytotoxicity against human HCT116 cells assessed as reduction in cell number aft... | 19877692 |
| MIA PaCa-2 | IC50 | = | 93000.0 | nM | 4.03 | Cytotoxicity against human MIAPaCa2 cells assessed as reduction in cell number a... | 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