Compound Detail
CHEMBL50948
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Basic Information
| ChEMBL ID | CHEMBL50948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQMTYFIIJNRHBD-UHFFFAOYSA-N |
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
292.3
MW (Da)
3.14
ALogP
3
HBA
0
HBD
33.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 7 meas. best 6.07
IC50 1 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 6.07 | 5.002 | 855.0 | 5 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 6.07 | 6.07 | 855.0 | 1 |
| MT4 CHEMBL388 | EC50 | 6.07 | 6.07 | 855.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 855.0 | nM | 6.07 | Effective concentration (anti-HIV activity) required to reduce HIV-1 induced cyt... | 12431069 |
| MT4 | EC50 | = | 855.0 | nM | 6.07 | Anti-HIV activity to reduce HIV-1-induced cytopathic effect by 50% in MT-4 cells... | 11425562 |
| Human immunodeficiency virus 1 | IC50 | = | 855.0 | nM | 6.07 | Antiviral activity against HIV1 | 19112024 |
| Human immunodeficiency virus 1 | EC50 | = | 16210.0 | nM | 4.79 | Antiviral activity against R5 tropic Human immunodeficiency virus 1 ADA5 subtype... | 24794742 |
| Human immunodeficiency virus 1 | EC50 | = | 16790.0 | nM | 4.78 | Antiviral activity against R5 tropic Human immunodeficiency virus 1 VB59 subtype... | 24794742 |
| Human immunodeficiency virus 1 | EC50 | = | 17340.0 | nM | 4.76 | Antiviral activity against X4 tropic Human immunodeficiency virus 1 3B subtype B... | 24794742 |
| Human immunodeficiency virus 1 | EC50 | = | 24370.0 | nM | 4.61 | Antiviral activity against X4 tropic Human immunodeficiency virus 1 UG070 subtyp... | 24794742 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24794742 | 10.1016/j.bmc.2014.04.018 | Unchecked | 5 |
| 24794742 | 10.1016/j.bmc.2014.04.018 | Human immunodeficiency virus 1 | 4 |
| 12431069 | 10.1021/jm020977+ | Human immunodeficiency virus 1 | 3 |
| 11425562 | 10.1016/s0960-894x(01)00304-3 | MT4 | 3 |
| 11425562 | 10.1016/s0960-894x(01)00304-3 | Unchecked | 1 |
| 18687505 | 10.1016/j.ejmech.2008.05.036 | Human immunodeficiency virus | 1 |
| 19112024 | 10.1016/j.bmc.2008.11.075 | Human immunodeficiency virus 1 | 1 |
| 24794742 | 10.1016/j.bmc.2014.04.018 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine