Compound Detail
CHEMBL422798
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C[C@@H]1[C@@H](C)Oc2c3c(c4c(-c5ccccc5)cc(=O)oc4c2[C@@H]1O)OC(C)(C)C=C3
Basic Information
| ChEMBL ID | CHEMBL422798 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXENDTPSKAICGV-ZMOMAAQPSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
404.5
MW (Da)
5.09
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.57
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 6.89 | 6.89 | 130.0 | 2 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 130.0 | nM | 6.89 | Inhibitory concentration against HIV-1 reverse transcriptase in scintillation pr... | 7506311 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 130.0 | nM | 6.89 | Inhibition of HIV1 reverse transcriptase | 27484512 |
| Human immunodeficiency virus 1 | IC50 | = | 1600.0 | nM | 5.8 | Anti-HIV activity against HIV-1 in Molt-4 cells using 7-day infective assay | 7506311 |
| MOLT-4 | IC50 | = | 25000.0 | nM | 4.6 | Tested for cytotoxicity in Molt-4 cells by XTT assay | 7506311 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7506311 | 10.1021/jm00078a001 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 7506311 | 10.1021/jm00078a001 | Human immunodeficiency virus 1 | 1 |
| 7506311 | 10.1021/jm00078a001 | MOLT-4 | 1 |
| 7506311 | 10.1021/jm00078a001 | NON-PROTEIN TARGET | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine