Compound Detail
CHEMBL315955
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=c1c(C(c2cccc(C(c3c(O)oc4ccccc4c3=O)c3c(O)oc4ccccc4c3=O)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL315955 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRVYMGXBZAQMHM-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
746.7
MW (Da)
7.30
ALogP
12
HBA
4
HBD
201.8
PSA (Ų)
0.13
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 6.3 | 5.475 | 500.0 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.92 | 5.67 | 1200.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 500.0 | nM | 6.3 | Inhibition of human recombinant NQO1 | 17999461 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1200.0 | nM | 5.92 | Integration of DNA by HIV -1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2000.0 | nM | 5.7 | Integration of DNA by HIV -1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2900.0 | nM | 5.54 | Inhibitory activity against 3'-processing of DNA by HIV-1 integrase | 9003523 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 3000.0 | nM | 5.52 | Inhibitory activity against 3'-processing of DNA by HIV-1 integrase | 9003523 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 22500.0 | nM | 4.65 | 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 | 4 |
| 17999461 | 10.1021/jm070472p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
Data from ChEMBL 36 via Core Engine