Compound Detail
CHEMBL4285242
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Basic Information
| ChEMBL ID | CHEMBL4285242 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AAYAGLDVWRKOPN-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
330.3
MW (Da)
2.73
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.22
EC50 1 meas. best 5.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Gag-Pol polyprotein CHEMBL3638360 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 6.0 | nM | 8.22 | Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'... | 30031976 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 240.0 | nM | 6.62 | Inhibition of HIV integrase strand transfer activity using 5'-biotin/3'-Cy5-labe... | 30031976 |
| Human immunodeficiency virus 1 | EC50 | = | 6500.0 | nM | 5.19 | Antiviral activity against HIV1 infected in CD4/CXCR4/CCR5 expressing human P4R5... | 30031976 |
| Gag-Pol polyprotein | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of HIV1 reverse transcriptase polymerase activity using 18 nucleotide... | 30031976 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30031976 | 10.1016/j.ejmech.2018.07.039 | Unchecked | 2 |
| 30031976 | 10.1016/j.ejmech.2018.07.039 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 30031976 | 10.1016/j.ejmech.2018.07.039 | Gag-Pol polyprotein | 1 |
| 30031976 | 10.1016/j.ejmech.2018.07.039 | Human immunodeficiency virus type 1 integrase | 1 |
| 30031976 | 10.1016/j.ejmech.2018.07.039 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine