Compound Detail
CHEMBL266552
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CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)(C)[C@H](C)[C@H]3O
Basic Information
| ChEMBL ID | CHEMBL266552 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JRIRWIZWQKILPT-KZULUSFZSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
384.5
MW (Da)
4.77
ALogP
5
HBA
1
HBD
68.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.3
IC50 1 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | EC50 | 5.3 | 5.3 | 5000.0 | 1 |
| CEM-SS CHEMBL614548 | EC50 | 5.24 | 5.24 | 5700.0 | 1 |
| CEM-SS CHEMBL614548 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase | EC50 | = | 5000.0 | nM | 5.3 | Inhibition of HIV-1 reverse transcriptase using a poly(rC):oligo(dG)12-18 templa... | 9083491 |
| CEM-SS | EC50 | = | 5700.0 | nM | 5.24 | Concentration required to protect CEM-SS cells from HIV-1 mediated cytopathicity... | 9083491 |
| CEM-SS | IC50 | = | 21000.0 | nM | 4.68 | Antiviral activity against HIV-1 determined by concentration which resulted in c... | 9083491 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9083491 | 10.1021/jm960355m | CEM-SS | 2 |
| 9083491 | 10.1021/jm960355m | ADMET | 1 |
| 9083491 | 10.1021/jm960355m | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine