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Compound Detail

CHEMBL1078132

PESTALOFICIOL L
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COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)c(C2=CC(C)(C)Oc3c(CC=C(C)C)cc(O)cc32)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1078132
Name PESTALOFICIOL L
Phase Preclinical
Structure Type MOL
InChI Key OKBVEGJXRLVXHT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

574.6
MW (Da)
5.96
ALogP
9
HBA
4
HBD
142.8
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C33H34O9
MW 574.63
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness 1.71

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.06 5.06 8700.0 1
MCF7
CHEMBL387
 IC50 4.76 4.76 17400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 8700.0 nM 5.06 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 19618920
MCF7 IC50 = 17400.0 nM 4.76 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 19618920

Literature References

PubMed DOI Target Context # Activities
19618920 10.1021/np900308s Human immunodeficiency virus 1 1
19618920 10.1021/np900308s HeLa 1
19618920 10.1021/np900308s MCF7 1

Data from ChEMBL 36 via Core Engine