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Compound Detail

CHEMBL519156

PESTALOFICIOL A
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CC1(C)CC(=O)C2=C(O1)[C@@]13C[C@@H]1C(C)(C)O[C@H]3[C@@H](O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL519156
Name PESTALOFICIOL A
Phase Preclinical
Structure Type MOL
InChI Key BRIZKGNSBNBPFG-MVNLRDQZSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
1.96
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H22O4
MW 278.35
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness 2.55

Activity Summary

EC50 1 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 4.58 4.58 26000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 26000.0 nM 4.58 Antiviral activity against HIV1 in human C8116 cells assessed as reduction of p2... 18468908

Literature References

PubMed DOI Target Context # Activities
18468908 10.1016/j.bmc.2008.04.052 Human immunodeficiency virus 1 1
18468908 10.1016/j.bmc.2008.04.052 ADMET 1

Data from ChEMBL 36 via Core Engine