Compound Detail
CHEMBL418726
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Basic Information
| ChEMBL ID | CHEMBL418726 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAZQEUGIDTXFHD-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
342.8
MW (Da)
1.62
ALogP
6
HBA
2
HBD
84.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.92
IC50 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.92 | 5.92 | 1200.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.31 | 5.31 | 4890.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.89 | 4.89 | 13000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 1200.0 | nM | 5.92 | Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as in... | 22652226 |
| Human immunodeficiency virus 1 | IC50 | = | 4890.0 | nM | 5.31 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 24657566 |
| NON-PROTEIN TARGET | EC50 | = | 13000.0 | nM | 4.89 | Concentration required to achieve 50% protection of MT-4 cells against the cytop... | 1732552 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 13000.0 | nM | 4.89 | Inhibitory concentration against HIV-1 reverse transcriptase | 9435895 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80640-X | MT4 | 1 |
| 1732552 | 10.1021/jm00080a020 | NON-PROTEIN TARGET | 1 |
| 1732552 | 10.1021/jm00080a020 | MT4 | 1 |
| 1732552 | 10.1021/jm00080a020 | Unchecked | 1 |
| 9435895 | 10.1021/jm970110p | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 22652226 | 10.1016/j.ejmech.2012.04.038 | Human immunodeficiency virus 1 | 1 |
| 22652226 | 10.1016/j.ejmech.2012.04.038 | MT4 | 1 |
| 22652226 | 10.1016/j.ejmech.2012.04.038 | Unchecked | 1 |
| 24657566 | 10.1016/j.ejmech.2014.03.013 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine