Compound Detail
CHEMBL522680
PESTALOFONE B Enter ChEMBL ID:
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C=C(C)/C=C1C(=C2\C[C@H](O)[C@@H]3O[C@]3(CC=C(C)C)[C@@H]2O)/C=C(C)C[C@@]/12C[C@H](O)[C@@H]1O[C@]1(CC=C(C)C)C2=O
Basic Information
| ChEMBL ID | CHEMBL522680 |
| Name | PESTALOFONE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMNIUJUEVAPRMH-OLTDJHSXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.7
MW (Da)
4.57
ALogP
6
HBA
3
HBD
102.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.19 | 4.19 | 64000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 64000.0 | nM | 4.19 | Antiviral activity against HIV1 replication in human C8166 cells by ELISA | 19101157 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19101157 | 10.1016/j.bmc.2008.11.066 | C8166 | 1 |
| 19101157 | 10.1016/j.bmc.2008.11.066 | Human immunodeficiency virus 1 | 1 |
Data from ChEMBL 36 via Core Engine