Compound Detail
CHEMBL443191
PESTALOFONE E Enter ChEMBL ID:
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COC(=O)c1cc(OC)cc2oc3c(CC(=O)[C@@]4(O)C[C@H](O)[C@@H]5O[C@]5(CC=C(C)C)[C@@H]4O)c(C)c(CC(C)=O)c(O)c3c(=O)c12
Basic Information
| ChEMBL ID | CHEMBL443191 |
| Name | PESTALOFONE E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYULFHVQQBWSCF-JRLFQTPXSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
624.6
MW (Da)
2.35
ALogP
12
HBA
4
HBD
193.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 4.03
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aspergillus fumigatus CHEMBL363 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 4.03 | 4.03 | 93700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aspergillus fumigatus | IC50 | = | 900.0 | nM | 6.05 | Antimicrobial activity against Aspergillus fumigatus ATCC 10894 | 19101157 |
| Human immunodeficiency virus 1 | EC50 | = | 93700.0 | nM | 4.03 | 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 | Aspergillus fumigatus | 2 |
| 19101157 | 10.1016/j.bmc.2008.11.066 | Human immunodeficiency virus 1 | 1 |
| 19101157 | 10.1016/j.bmc.2008.11.066 | C8166 | 1 |
Data from ChEMBL 36 via Core Engine