Compound Detail
CHEMBL4163088
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Basic Information
| ChEMBL ID | CHEMBL4163088 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYODWLVSDUEGOQ-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
294.7
MW (Da)
2.31
ALogP
5
HBA
2
HBD
75.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
EC50 1 meas. best 5.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.13 | 5.13 | 7400.0 | 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 | = | 40.0 | nM | 7.4 | Inhibition of RNH activity of recombinant HIV1 reverse transcriptase RNase H ass... | 29031062 |
| Human immunodeficiency virus type 1 integrase | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of HIV1 integrase pre-incubated for 10 mins before DNA substrate addi... | 29031062 |
| Human immunodeficiency virus 1 | EC50 | = | 7400.0 | nM | 5.13 | Antiviral activity against HIV1 infected in human P4R5 cells assessed as reducti... | 29031062 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29031062 | 10.1016/j.ejmech.2017.09.054 | Gag-Pol polyprotein | 1 |
| 29031062 | 10.1016/j.ejmech.2017.09.054 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 29031062 | 10.1016/j.ejmech.2017.09.054 | Human immunodeficiency virus type 1 integrase | 1 |
| 29031062 | 10.1016/j.ejmech.2017.09.054 | Human immunodeficiency virus 1 | 1 |
| 29031062 | 10.1016/j.ejmech.2017.09.054 | CEM-SS | 1 |
| 29031062 | 10.1016/j.ejmech.2017.09.054 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine