Compound Detail
CHEMBL83968
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Basic Information
| ChEMBL ID | CHEMBL83968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XJRRJHAOBVNNRQ-UHFFFAOYSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
4.21
ALogP
8
HBA
3
HBD
130.3
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 CHEMBL3623 | IC50 | 6.19 | 5.595 | 650.0 | 2 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.12 | 4.12 | 76000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 650.0 | nM | 6.19 | Inhibition of human recombinant NQO1 | 17999461 |
| NAD(P)H dehydrogenase [quinone] 1 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of human recombinant NQO1 in presence of BSA | 17999461 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 76000.0 | nM | 4.12 | Integration of DNA by HIV -1 integrase | 9003523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9003523 | 10.1021/jm960450v | Human immunodeficiency virus type 1 integrase | 5 |
| 17999461 | 10.1021/jm070472p | NAD(P)H dehydrogenase [quinone] 1 | 2 |
| 9003523 | 10.1021/jm960450v | ADMET | 1 |
Data from ChEMBL 36 via Core Engine