Compound Detail
CHEMBL291926
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Basic Information
| ChEMBL ID | CHEMBL291926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYQAKOHJHCUILQ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
396.5
MW (Da)
4.04
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.49
EC50 2 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| MT4 CHEMBL388 | IC50 | 8.49 | 8.49 | 3.2 | 1 |
| CEM-SS CHEMBL614548 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.07 | 5.07 | 8550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 3.2 | nM | 8.49 | Effective concentration required for 50% protection of MT-4 cells against the cy... | 1469700 |
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 3.2 | nM | 8.49 | Inhibitory concentration against HIV-1 reverse transcriptase | 9435895 |
| MT4 | IC50 | = | 3.2 | nM | 8.49 | Effective concentration required to achieve 50% inhibition of HIV-1 multiplicati... | 9191961 |
| CEM-SS | IC50 | = | 760.0 | nM | 6.12 | Effective concentration required to achieve 50% inhibition of HIV-1 multiplicati... | 9191961 |
| Human immunodeficiency virus 1 | IC50 | = | 8550.0 | nM | 5.07 | Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... | 24657566 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9191961 | 10.1021/jm960765a | MT4 | 1 |
| 9191961 | 10.1021/jm960765a | CEM-SS | 1 |
| 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 |
| 15603974 | 10.1016/j.bmcl.2004.10.053 | Human immunodeficiency virus 1 | 1 |
| 24657566 | 10.1016/j.ejmech.2014.03.013 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine