Compound Detail
CHEMBL237186
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O=c1oc2ccccc2c(O)c1C(c1ccc2c(c1)-c1ccccc1C2)c1c(O)c2ccccc2oc1=O
Basic Information
| ChEMBL ID | CHEMBL237186 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMHSLUQIXCLGPO-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
6.06
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 6.82 | 5.605 | 150.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 150.0 | nM | 6.82 | Inhibition of human recombinant NQO1 | 17999461 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 41000.0 | nM | 4.39 | Inhibition of human recombinant NQO1 in presence of BSA | 17999461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17999461 | 10.1021/jm070472p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
Data from ChEMBL 36 via Core Engine