Compound Detail
CHEMBL133036
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Basic Information
| ChEMBL ID | CHEMBL133036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBXJJJIJIRTXCY-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
336.5
MW (Da)
4.17
ALogP
5
HBA
1
HBD
47.0
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.85
IC50 1 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.1 | 5.1 | 7890.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 14.0 | nM | 7.85 | Effective concentration required for 50% protection of MT-4 cells against the cy... | 1469700 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 14.0 | nM | 7.85 | Inhibitory concentration against HIV-1 reverse transcriptase | 9435895 |
| Human immunodeficiency virus 1 | IC50 | = | 7890.0 | nM | 5.1 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 24657566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1469700 | 10.1021/jm00103a009 | Human immunodeficiency virus 1 | 1 |
| 1469700 | 10.1021/jm00103a009 | NON-PROTEIN TARGET | 1 |
| 1469700 | 10.1021/jm00103a009 | MT4 | 1 |
| 9435895 | 10.1021/jm970110p | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 24657566 | 10.1016/j.ejmech.2014.03.013 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine