Compound Detail
CHEMBL3426555
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C=C(C)[C@@H]1CCc2cc(O[C@@H]3O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(=O)cc(C)c2C1
Basic Information
| ChEMBL ID | CHEMBL3426555 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IBKYMZARVDRFQT-PFQWCQPSSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
536.6
MW (Da)
0.38
ALogP
10
HBA
5
HBD
180.1
PSA (Ų)
0.22
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus type 1 reverse transcriptase CHEMBL247 | IC50 | 4.47 | 4.47 | 34000.0 | 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 | = | 34000.0 | nM | 4.47 | Inhibition of human immunodeficiency virus-1 reverse transcriptase associated RN... | 25587934 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25587934 | 10.1021/np5006696 | Human immunodeficiency virus 1 | 1 |
| 25587934 | 10.1021/np5006696 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 25587934 | 10.1021/np5006696 | CEM-SS | 1 |
Data from ChEMBL 36 via Core Engine