Compound Detail
CHEMBL1957900
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Basic Information
| ChEMBL ID | CHEMBL1957900 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CGQHPAPFNIXIEE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
4.50
ALogP
8
HBA
2
HBD
99.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.04
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.04 | 6.92 | 9.2 | 2 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 5.75 | 5.75 | 1770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 9.2 | nM | 8.04 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 22405288 |
| Human immunodeficiency virus 1 | EC50 | = | 1600.0 | nM | 5.8 | Antiviral activity against HIV1 expressing reverse transcriptase K103N/Y181C mut... | 22405288 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 1770.0 | nM | 5.75 | Inhibition of HIV1 reverse transcriptase assessed as incorporation of biotin-dUT... | 22405288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22405288 | 10.1016/j.ejmech.2012.02.019 | Human immunodeficiency virus 1 | 2 |
| 22405288 | 10.1016/j.ejmech.2012.02.019 | MT4 | 1 |
| 22405288 | 10.1016/j.ejmech.2012.02.019 | Unchecked | 1 |
| 22405288 | 10.1016/j.ejmech.2012.02.019 | Human immunodeficiency virus 2 | 1 |
| 22405288 | 10.1016/j.ejmech.2012.02.019 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine