Compound Detail
CHEMBL461036
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Basic Information
| ChEMBL ID | CHEMBL461036 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AKNVKGUOSMMAAZ-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
303.1
MW (Da)
1.21
ALogP
3
HBA
1
HBD
57.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.91
EC50 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 5.91 | 5.91 | 1220.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.85 | 5.27 | 1400.0 | 3 |
| Hepatitis C virus CHEMBL379 | EC50 | 5.41 | 5.41 | 3900.0 | 1 |
| Hepatitis C virus CHEMBL379 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 1220.0 | nM | 5.91 | Inhibition of HIV1 integrase | 19053754 |
| Unchecked | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of full length HIV RT-RNase H activity using 18-nucleotide 3'-fluores... | 28384548 |
| Unchecked | IC50 | = | 1900.0 | nM | 5.72 | Inhibition of full length HIV reverse transcriptase polymerase activity | 28384548 |
| Hepatitis C virus | EC50 | = | 3900.0 | nM | 5.41 | Antiviral activity against HCV genotype 1b infected in human HuH7 cells after 3 ... | 22100256 |
| Hepatitis C virus | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of recombinant HCV genotype 1b NS5B polymerase activity after 3 hrs b... | 22100256 |
| Unchecked | IC50 | = | 58000.0 | nM | 4.24 | Inhibition of HIV1 RNase H | 19053754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22100256 | 10.1016/j.bmc.2011.10.058 | Hepatitis C virus | 3 |
| 19053754 | 10.1021/jm8007085 | Unchecked | 2 |
| 22100256 | 10.1016/j.bmc.2011.10.058 | Huh-7 | 2 |
| 28384548 | 10.1016/j.ejmech.2017.03.059 | Unchecked | 2 |
| 19053754 | 10.1021/jm8007085 | Human immunodeficiency virus type 1 integrase | 1 |
| 19053754 | 10.1021/jm8007085 | Human immunodeficiency virus 1 | 1 |
| 19053754 | 10.1021/jm8007085 | MT4 | 1 |
| 19053754 | 10.1021/jm8007085 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 22100256 | 10.1016/j.bmc.2011.10.058 | ADMET | 1 |
| 28384548 | 10.1016/j.ejmech.2017.03.059 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine