Compound Detail
CHEMBL32711
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O=c1c(C(c2ccc(C(c3c(O)oc4cc(O)ccc4c3=O)c3c(O)oc4cc(O)ccc4c3=O)cc2)c2c(O)oc3cc(O)ccc3c2=O)c(O)oc2cc(O)ccc12
Basic Information
| ChEMBL ID | CHEMBL32711 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZFUNYSBCRGYOGS-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
810.7
MW (Da)
6.12
ALogP
16
HBA
8
HBD
282.7
PSA (Ų)
0.09
QED
4
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 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 | 5.43 | 250.0 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.48 | 6.4633 | 330.0 | 3 |
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 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 330.0 | nM | 6.48 | Integration of DNA by HIV -1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 330.0 | nM | 6.48 | Inhibitory activity against HIV-1 integrase | 15006380 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 370.0 | nM | 6.43 | Inhibitory activity against 3'-processing of DNA by HIV-1 integrase | 9003523 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of human recombinant NQO1 in presence of BSA | 17999461 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003523 | 10.1021/jm960450v | Human immunodeficiency virus type 1 integrase | 2 |
| 17999461 | 10.1021/jm070472p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 15006380 | 10.1016/j.bmcl.2004.01.027 | Human immunodeficiency virus type 1 integrase | 1 |
Data from ChEMBL 36 via Core Engine