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Compound Detail

CHEMBL221395

DEHYDROGRAVIPHANE
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Oc1cc(O)c2c(c1)CCCCC/C=C/CCCCCCCc1cc(O)c-2c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221395
Name DEHYDROGRAVIPHANE
Phase Preclinical
Structure Type MOL
InChI Key HOVAOLZRJGYNIZ-DUXPYHPUSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.6
MW (Da)
6.73
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.36
QED
1
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 C26H34O4
MW 410.55
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 1.18

Activity Summary

IC50 3 meas. best 4.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.59 4.59 25400.0 1
MCF7
CHEMBL387
 IC50 4.51 4.51 30700.0 1
SF-268
CHEMBL613977
 IC50 4.48 4.48 33400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 25400.0 nM 4.59 Cytotoxicity against human NCI-H460 cells 17243726
MCF7 IC50 = 30700.0 nM 4.51 Cytotoxicity against human MCF7 cells 17243726
SF-268 IC50 = 33400.0 nM 4.48 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