Compound Detail
CHEMBL133491
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Basic Information
| ChEMBL ID | CHEMBL133491 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFBDUQDKOJTRNI-PKNBQFBNSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
4.05
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| LNCaP CHEMBL612518 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Radical scavenging activity CHEMBL613712 | IC50 | 4.88 | 4.88 | 13200.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 4.82 | 4.82 | 15000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 9300.0 | nM | 5.03 | Cytotoxicity against human LNCAP cells assessed as reduction in cell viability a... | 24080105 |
| Radical scavenging activity | IC50 | = | 13200.0 | nM | 4.88 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 24080105 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 15000.0 | nM | 4.82 | In vitro inhibitory activity against HIV-1 integrase. | 7473544 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 15135.61 | nM | 4.82 | Inhibitory activity against HIV-1 Integrase (HIV-1-IN) | 11831895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24080105 | 10.1016/j.bmc.2013.08.057 | LNCaP | 4 |
| 7473544 | 10.1021/jm00021a006 | Human immunodeficiency virus type 1 integrase | 1 |
| 11831895 | 10.1021/jm010399h | Human immunodeficiency virus type 1 integrase | 1 |
| 24080105 | 10.1016/j.bmc.2013.08.057 | Radical scavenging activity | 1 |
Data from ChEMBL 36 via Core Engine