Compound Detail
CHEMBL2236588
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Basic Information
| ChEMBL ID | CHEMBL2236588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHKGVUWBDHSDRE-ZDLGFXPLSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
379.4
MW (Da)
2.77
ALogP
6
HBA
2
HBD
105.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.42
EC50 1 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase CHEMBL3471 | IC50 | 7.42 | 7.42 | 38.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.03 | 5.03 | 9300.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.79 | 4.79 | 16300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 integrase | IC50 | = | 38.0 | nM | 7.42 | Inhibition of HIV-1 integrase assessed as inhibition of strand transfer activity... | 25961960 |
| Human immunodeficiency virus 1 | EC50 | = | 9300.0 | nM | 5.03 | Antiviral activity against HIV-1 3B infected in human HeLa-CD4-LTR-beta-gal cell... | 25961960 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 16300.0 | nM | 4.79 | Inhibition of RNase H function of HIV1 reverse transcriptase using DNA/RNA hybri... | 25961960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9593-5 | Human immunodeficiency virus type 1 integrase | 2 |
| 25961960 | 10.1021/acs.jmedchem.5b00159 | Human immunodeficiency virus type 1 integrase | 2 |
| 25961960 | 10.1021/acs.jmedchem.5b00159 | Human immunodeficiency virus type 1 reverse transcriptase | 2 |
| 25961960 | 10.1021/acs.jmedchem.5b00159 | Human immunodeficiency virus 1 | 1 |
| 25961960 | 10.1021/acs.jmedchem.5b00159 | HeLa | 1 |
| 25961960 | 10.1021/acs.jmedchem.5b00159 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine