Compound Detail
CHEMBL4071001
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COc1cc(/C=C/C(=O)OC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)ccc1O
Basic Information
| ChEMBL ID | CHEMBL4071001 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXDLYNBPLRSZTM-RLDDERFDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.7
MW (Da)
8.10
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.17
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.08 | 5.045 | 8400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8400.0 | nM | 5.08 | Inhibition of recombinant HIV-1 group M subtype B RT-RNase H activity expressed ... | 28254698 |
| Unchecked | IC50 | = | 9800.0 | nM | 5.01 | Inhibition of wild-type HIV1 RT associated RNA dependent DNA polymerase activity... | 28254698 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28254698 | 10.1016/j.ejmech.2017.02.054 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine