Compound Detail
CHEMBL163155
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C[C@H]1C(=O)C(O)=C2[C@@](C)([C@@H]3C=CC(=O)O3)CC3OC(=O)C[C@@H]1[C@@]23CO
Basic Information
| ChEMBL ID | CHEMBL163155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DZUPERLPUSHCBM-RCHMRAICSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
348.4
MW (Da)
0.82
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 28000.0 | nM | 4.55 | Inhibition of HIV-1 replication in H9 lymphocytic cells. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00096-0 | H9 | 1 |
| - | 10.1016/0960-894X(96)00096-0 | Human immunodeficiency virus 1 | 1 |
| - | 10.1016/0960-894X(96)00096-0 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine