Compound Detail
CHEMBL1159560
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C[C@H]1OC(O)[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1159560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VYHRDFXHRUUEDN-IHQJHNCUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
466.4
MW (Da)
-0.25
ALogP
13
HBA
8
HBD
223.7
PSA (Ų)
0.19
QED
2
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.7
IC50 1 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 15000.0 | nM | 4.82 | Anti-HIV activity in cell culture assay expressed as IC50 values. | - |
| Human immunodeficiency virus 1 | EC50 | = | 20000.0 | nM | 4.7 | Anti-HIV activity in cell culture assay expressed as EC50 values. | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus 1 | 3 |
| - | 10.1016/S0960-894X(00)80422-9 | ADMET | 1 |
| - | 10.1016/S0960-894X(00)80422-9 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
Data from ChEMBL 36 via Core Engine