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Compound Detail

CHEMBL434750

ERGOSTEROL PEROXIDE
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CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL434750
Name ERGOSTEROL PEROXIDE
Phase Preclinical
Structure Type MOL
InChI Key VXOZCESVZIRHCJ-KGHQQZOUSA-N
14
Targets
19
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

428.7
MW (Da)
6.47
ALogP
3
HBA
1
HBD
38.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H44O3
MW 428.66
Aromatic Rings 0
Heavy Atoms 31
NP-Likeness 3.36

Activity Summary

IC50 14 meas. best 5.2
EC50 5 meas. best 6.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bile acid receptor/Retinoic acid receptor RXR-alpha
CHEMBL3885529
 EC50 6.07 6.07 850.0 1
Leishmania amazonensis
CHEMBL612877
 EC50 5.4 5.13 4000.0 2
Nitric oxide synthase, inducible
CHEMBL3464
 IC50 5.2 5.2 6300.0 1
BV-2
CHEMBL614781
 IC50 5.2 5.2 6300.0 1
RAW264.7
CHEMBL612557
 IC50 5.03 4.785 9400.0 2
Hepatitis B virus
CHEMBL613497
 EC50 5.02 5.02 9640.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.78 4.78 16800.0 1
MCF7
CHEMBL387
 IC50 4.75 4.75 18000.0 1
SNU1
CHEMBL614931
 IC50 4.73 4.73 18700.0 1
HeLa
CHEMBL399
 IC50 4.71 4.71 19540.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.69 4.2967 20300.0 3
Unchecked
CHEMBL612545
 IC50 4.69 4.69 20300.0 1
HepG2
CHEMBL395
 IC50 4.63 4.63 23350.0 1
B16
CHEMBL381
 IC50 4.11 4.11 77900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bile acid receptor/Retinoic acid receptor RXR-alpha EC50 = 850.0 nM 6.07 Agonist activity at full length mouse FXR/RXRalpha expressed in human HEK293 cel... 22014750
Leishmania amazonensis EC50 = 4000.0 nM 5.4 Antileishmanial activity against Leishmania amazonensis amastigotes assessed as ... 30234295
Nitric oxide synthase, inducible IC50 = 6300.0 nM 5.2 Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production 21115251
BV-2 IC50 = 6300.0 nM 5.2 Antiinflammatory activity in mouse BV2 cells assessed as inhibition of LPS-induc... 21028898
RAW264.7 IC50 = 9400.0 nM 5.03 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 23357630
Hepatitis B virus EC50 = 9640.0 nM 5.02 Antiviral activity against HBV infected human DMSO differentiated HuS-E/2 cells ... 36111355
Leishmania amazonensis EC50 = 13900.0 nM 4.86 Antileishmanial activity against Leishmania amazonensis promastigotes assessed a... 30234295
Trypanosoma cruzi EC50 = 16800.0 nM 4.78 Antitrypanosomal activity against epimastigote form of Trypanosoma cruzi assesse... 30234295
MCF7 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38107170
SNU1 IC50 = 18700.0 nM 4.73 Cytotoxicity against human SNU1 cells 17618015
HeLa IC50 = 19540.0 nM 4.71 Cytotoxicity against human HeLa cells assessed as cell growth inhibition incubat... 38107170
Unchecked IC50 = 20300.0 nM 4.69 Inhibition of NOX in fMLP-induced PMN cells assessed as NO production 21115251
NON-PROTEIN TARGET IC50 = 20300.0 nM 4.69 Antiinflammatory activity in human PMNC cells assessed as inhibition of fMLP-ind... 21028898
HepG2 IC50 = 23350.0 nM 4.63 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 38107170
RAW264.7 IC50 = 28700.0 nM 4.54 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 31255927
NON-PROTEIN TARGET IC50 = 74100.0 nM 4.13 Cytotoxicity against mouse sarcoma 180 cells 17618015
B16 IC50 = 77900.0 nM 4.11 Cytotoxicity against murine B16 cells by MTT assay 17256903
NON-PROTEIN TARGET IC50 = 84600.0 nM 4.07 Cytotoxicity against human SNUC4 cells 17618015

Literature References

PubMed DOI Target Context # Activities
22014750 10.1016/j.bmc.2011.09.039 HUVEC 4
32940037 10.1021/acs.jnatprod.0c00673 MCF7 3
23357630 10.1016/j.bmcl.2012.12.066 RAW264.7 3
22014750 10.1016/j.bmc.2011.09.039 Bile acid receptor/Retinoic acid receptor RXR-alpha 2
26481911 10.1016/j.bmcl.2015.10.016 PC-12 2
21028898 10.1021/np1002143 BV-2 2
17618015 10.1016/j.ejmech.2007.04.019 NON-PROTEIN TARGET 2
21115251 10.1016/j.bmc.2010.10.032 Unchecked 2
36111355 10.1021/acs.jmedchem.2c01097 Hepatitis B virus 2
30234295 10.1021/acs.jnatprod.8b00159 Leishmania amazonensis 2
20542692 10.1016/j.bmcl.2010.05.061 Mycobacterium tuberculosis 2
1791484 10.1021/np50076a012 NON-PROTEIN TARGET 1
21469696 10.1021/np200022b Mycobacterium tuberculosis 1
1791484 10.1021/np50076a012 KB 1
38107170 10.1039/d3md00560g HeLa 1
17618015 10.1016/j.ejmech.2007.04.019 SNU-354 1
17618015 10.1016/j.ejmech.2007.04.019 SNU1 1
17869507 10.1016/j.bmcl.2007.08.072 Candida 1
17869507 10.1016/j.bmcl.2007.08.072 Pseudomonas aeruginosa 1
17869507 10.1016/j.bmcl.2007.08.072 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine