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Compound Detail

CHEMBL506069

GERANIIN
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O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506069
Name GERANIIN
Phase Preclinical
Structure Type MOL
InChI Key JQQBXPCJFAKSPG-SVYIMCMUSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

952.6
MW (Da)
-1.10
ALogP
27
HBA
14
HBD
450.2
PSA (Ų)
0.05
QED
3
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C41H28O27
MW 952.65
Aromatic Rings 4
Heavy Atoms 68
NP-Likeness 1.52

Activity Summary

IC50 4 meas. best 5.76
EC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
dengue virus type 2
CHEMBL613966
 IC50 5.76 5.76 1750.0 1
Squalene monooxygenase
CHEMBL4241
 IC50 5.39 5.39 4100.0 1
Unchecked
CHEMBL612545
 IC50 5.05 5.05 8910.0 1
Hepatitis C virus
CHEMBL379
 EC50 4.48 4.48 33190.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
dengue virus type 2 IC50 = 1750.0 nM 5.76 Antiviral activity against DENV2 infected in African green monkey Vero E6 cells ... 34020338
Squalene monooxygenase IC50 = 4100.0 nM 5.39 Inhibition of C-terminal hexahistidine-tagged rat recombinant squalene epoxidase... 11520216
Unchecked IC50 = 8910.0 nM 5.05 Inhibition of Hepatitic C virus NS3/4A protease by FRET assay 22196120
Hepatitis C virus EC50 = 33190.0 nM 4.48 Antiviral activity against Hepatitis C virus infected in human Huh7.5 cells asse... 22196120

Literature References

PubMed DOI Target Context # Activities
25532904 10.1016/j.bmcl.2014.11.081 Rattus norvegicus 24
26169124 10.1016/j.bmcl.2015.06.093 A549 19
2413172 10.1021/np50040a016 Unchecked 17
22342145 10.1016/j.bmcl.2012.01.102 Enterovirus A71 10
23290455 10.1016/j.bmcl.2012.12.005 Bone 7
23290455 10.1016/j.bmcl.2012.12.005 Molecular identity unknown 4
23290455 10.1016/j.bmcl.2012.12.005 Osteoclast 3
35661848 10.1016/j.bmc.2022.116840 Amyloid-beta precursor protein 2
22196120 10.1016/j.bmcl.2011.11.109 Unchecked 2
22196120 10.1016/j.bmcl.2011.11.109 ADMET 1
22342145 10.1016/j.bmcl.2012.01.102 Unchecked 1
22342145 10.1016/j.bmcl.2012.01.102 RD 1
22196120 10.1016/j.bmcl.2011.11.109 Hepatitis C virus 1
3379417 10.1021/np50056a033 Angiotensin-converting enzyme 1
34020338 10.1016/j.ejmech.2021.113527 dengue virus type 2 1
1431932 10.1021/np50086a002 NON-PROTEIN TARGET 1
1431932 10.1021/np50086a002 KB 1
1431932 10.1021/np50086a002 A549 1
1431932 10.1021/np50086a002 HCT-8 1
1431932 10.1021/np50086a002 TE-671 1

Data from ChEMBL 36 via Core Engine