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Compound Detail

CHEMBL221394

DEHYDROBISGRAVILLOL
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COc1cc(O)cc(CCCCCCC/C=C/CCCCCc2cc(O)cc(O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221394
Name DEHYDROBISGRAVILLOL
Phase Preclinical
Structure Type MOL
InChI Key VYFXHPXTNRHEPV-DUXPYHPUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
7.05
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.21
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H38O4
MW 426.60
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.78

Activity Summary

IC50 3 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.57 4.57 27000.0 1
MCF7
CHEMBL387
 IC50 4.53 4.53 29800.0 1
SF-268
CHEMBL613977
 IC50 4.52 4.52 30200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 27000.0 nM 4.57 Cytotoxicity against human NCI-H460 cells 17243726
MCF7 IC50 = 29800.0 nM 4.53 Cytotoxicity against human MCF7 cells 17243726
SF-268 IC50 = 30200.0 nM 4.52 Cytotoxicity against human SF268 cells 17243726

Literature References

PubMed DOI Target Context # Activities
17243726 10.1021/np0605687 MCF7 1
17243726 10.1021/np0605687 NCI-H460 1
17243726 10.1021/np0605687 SF-268 1

Data from ChEMBL 36 via Core Engine