Compound Detail
CHEMBL391213
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O=C1OC2C=CC=CC2=C2Oc3c(c(=O)oc4ccccc34)C(c3c(O)c4ccccc4oc3=O)C12
Basic Information
| ChEMBL ID | CHEMBL391213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLBOFBHNQGLFGS-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.4
MW (Da)
4.05
ALogP
8
HBA
1
HBD
116.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 6.6 | 6.41 | 250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 250.0 | nM | 6.6 | Inhibition of human recombinant NQO1 | 17999461 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 600.0 | nM | 6.22 | Inhibition of human recombinant NQO1 in presence of BSA | 17999461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17999461 | 10.1021/jm070472p | MIA PaCa-2 | 3 |
| 17999461 | 10.1021/jm070472p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
Data from ChEMBL 36 via Core Engine