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Compound Detail

CHEMBL221122

DEHYDROGRAVICYCLE
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Oc1cc2cc(c1)Oc1c(O)cc(cc1O)[C@H](O)CCCCCC/C=C/CCCCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221122
Name DEHYDROGRAVICYCLE
Phase Preclinical
Structure Type MOL
InChI Key ZJBLSUJXIHUWPD-AGXACZNRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

426.6
MW (Da)
6.64
ALogP
5
HBA
4
HBD
90.2
PSA (Ų)
0.35
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 C26H34O5
MW 426.55
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.74

Activity Summary

IC50 3 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.55 4.55 27900.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30000.0 1
SF-268
CHEMBL613977
 IC50 4.5 4.5 31300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 27900.0 nM 4.55 Cytotoxicity against human NCI-H460 cells 17243726
MCF7 IC50 = 30000.0 nM 4.52 Cytotoxicity against human MCF7 cells 17243726
SF-268 IC50 = 31300.0 nM 4.5 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