Compound Detail
CHEMBL40625
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Basic Information
| ChEMBL ID | CHEMBL40625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEBGVSGGLQGGNH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
354.2
MW (Da)
3.92
ALogP
2
HBA
2
HBD
37.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
EC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ADMET CHEMBL612558 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.16 | 6.16 | 700.0 | 2 |
| ADMET CHEMBL612558 | EC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ADMET | IC50 | = | 20.0 | nM | 7.7 | Inhibitory activity of compound on p24 production in peripheral blood mononuclea... | 10386942 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of purified recombinant HIV-1 reverse transcriptase | 10386942 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 700.0 | nM | 6.16 | Inhibition of recombinant HIV-1 reverse transcriptase | 10636251 |
| ADMET | EC50 | = | 100000.0 | nM | 4.0 | Antioxidant activity was evaluated by measuring the inhibition of oxidation of A... | 10636251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10386942 | 10.1016/s0960-894x(99)00235-8 | ADMET | 4 |
| 10386942 | 10.1016/s0960-894x(99)00235-8 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 10636251 | 10.1016/s0960-894x(99)00581-8 | ADMET | 1 |
| 10636251 | 10.1016/s0960-894x(99)00581-8 | CCRF-CEM | 1 |
| 10636251 | 10.1016/s0960-894x(99)00581-8 | NALM-6 | 1 |
| 10636251 | 10.1016/s0960-894x(99)00581-8 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine