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Compound Detail

CHEMBL522607

PESTALOFONE A
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CC(C)=C/C=C1\C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522607
Name PESTALOFONE A
Phase Preclinical
Structure Type MOL
InChI Key XPTXPZUFXASXPQ-KHCQGZIYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

262.4
MW (Da)
2.71
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H22O3
MW 262.35
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 2.74

Activity Summary

EC50 1 meas. best 4.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.04 4.04 90400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 90400.0 nM 4.04 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 Human immunodeficiency virus 1 1
19101157 10.1016/j.bmc.2008.11.066 C8166 1

Data from ChEMBL 36 via Core Engine