Compound Detail
CHEMBL132692
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C[C@@H]1[C@H](O)c2c(c3c(c4c(-c5ccccc5)cc(=O)oc24)OC(C)(C)C=C3)O[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL132692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BXENDTPSKAICGV-QTCYRWPVSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
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 3 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.52 | 4.52 | 30000.0 | 2 |
| MOLT-4 CHEMBL614177 | IC50 | 4.48 | 4.48 | 33000.0 | 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 | = | 30000.0 | nM | 4.52 | Inhibitory concentration against HIV-1 reverse transcriptase in scintillation pr... | 7506311 |
| Human immunodeficiency virus type 1 reverse transcriptase | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of HIV1 reverse transcriptase | 27484512 |
| MOLT-4 | IC50 | = | 33000.0 | nM | 4.48 | 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 | MOLT-4 | 1 |
| 27484512 | 10.1016/j.ejmech.2016.07.056 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine