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Compound Detail

CHEMBL465226

GEDUNIN
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CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL465226
Name GEDUNIN
Phase Preclinical
Structure Type MOL
InChI Key YJXDGWUNRYLINJ-BHAPSIHVSA-N
9
Targets
14
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.56
ALogP
7
HBA
0
HBD
95.3
PSA (Ų)
0.45
QED
0
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 C28H34O7
MW 482.57
Aromatic Rings 1
Heavy Atoms 35
NP-Likeness 3.34

Activity Summary

IC50 11 meas. best 6.52
EC50 3 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 EC50 7.41 7.41 39.0 1
Plasmodium falciparum
CHEMBL364
 IC50 6.52 6.045 300.0 4
Plasmodium berghei
CHEMBL612653
 IC50 6.12 6.12 760.0 1
Unchecked
CHEMBL612545
 EC50 6.05 6.05 895.0 1
SK-BR-3
CHEMBL613834
 IC50 5.49 5.285 3220.0 2
HL-60
CHEMBL383
 IC50 5.23 5.23 5900.0 1
MCF7
CHEMBL387
 IC50 5.05 5.005 8840.0 2
Protein RecA
CHEMBL1741171
 EC50 4.79 4.79 16100.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.77 4.77 16900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y EC50 = 38.95 nM 7.41 Neuroprotection against beta-amyloid peptide 1-42-induced toxicity in human SH-S... 19138859
Plasmodium falciparum IC50 = 300.0 nM 6.52 Antimalarial activity against Plasmodium falciparum after 96 hrs by [3H]hypoxant... 2607354
Plasmodium berghei IC50 = 760.0 nM 6.12 HARVARD: Inhibition of liver stage Plasmodium berghei infection in HepG2 cells 22586124
Unchecked EC50 = 895.0 nM 6.05 PubChem BioAssay. Leishmania major promastigote EC50 determinations. (Class of... -
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antimalarial activity against Plasmodium falciparum after 48 hrs by [3H]hypoxant... 2607354
Plasmodium falciparum IC50 = 1310.0 nM 5.88 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 a... 20669933
Plasmodium falciparum IC50 = 1660.0 nM 5.78 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum D10 ... 20669933
SK-BR-3 IC50 = 3220.0 nM 5.49 Antiproliferative activity against human SKBr3 cells after 72 hrs 18816111
HL-60 IC50 = 5900.0 nM 5.23 Cytotoxicity against human HL60 cells assessed as cell viability after 48 hrs by... 21381696
SK-BR-3 IC50 = 8300.0 nM 5.08 Cytotoxicity against human SK-BR-3 cells assessed as cell viability after 48 hrs... 21381696
MCF7 IC50 = 8840.0 nM 5.05 Antiproliferative activity against human MCF7 cells after 72 hrs 18816111
MCF7 IC50 = 10900.0 nM 4.96 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 25756299
Protein RecA EC50 = 16100.0 nM 4.79 PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh... -
NON-PROTEIN TARGET IC50 = 16900.0 nM 4.77 Cytotoxicity against human AZ-521 cells assessed as cell viability after 48 hrs ... 21381696

Literature References

PubMed DOI Target Context # Activities
10820113 10.1021/jf990443q Spodoptera frugiperda 46
- 10.1016/j.indcrop.2012.12.038 Spodoptera frugiperda 34
- 10.1016/j.indcrop.2012.05.014 Spodoptera frugiperda 23
- 10.1271/bbb.56.1835 Reticulitermes speratus 15
25756299 10.1021/acs.jnatprod.5b00054 Heat shock protein HSP90 9
- 10.1016/j.cropro.2005.01.009 Cnaphalocrocis medinalis 8
- 10.1016/j.indcrop.2012.05.014 Drosophila melanogaster 8
21129982 10.1016/j.bmc.2010.10.029 Heat shock protein HSP 90-beta 5
- 10.1016/j.indcrop.2012.12.038 Drosophila melanogaster 4
9134742 10.1021/np9605394 Plasmodium falciparum 4
25756299 10.1021/acs.jnatprod.5b00054 MCF7 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
21381696 10.1021/np100783k NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20669933 10.1021/np100325q Plasmodium falciparum 2
30852084 10.1016/j.bmcl.2019.02.028 GroEL/GroES 2
2607354 10.1021/np50065a002 Plasmodium falciparum 2
18816111 10.1021/jm8007486 Heat shock protein HSP90 2
9134742 10.1021/np9605394 KB 2
21129982 10.1016/j.bmc.2010.10.029 LNCaP 1

Data from ChEMBL 36 via Core Engine