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Compound Detail

CHEMBL400247

STIGMASTEROL
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CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL400247
Name STIGMASTEROL
Phase Preclinical
Structure Type MOL
InChI Key HCXVJBMSMIARIN-PHZDYDNGSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

412.7
MW (Da)
7.80
ALogP
1
HBA
1
HBD
20.2
PSA (Ų)
0.46
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H48O
MW 412.70
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.80

Activity Summary

IC50 12 meas. best 4.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.99 4.95 10360.0 2
K562
CHEMBL385
 IC50 4.95 4.95 11140.0 1
PC-3
CHEMBL390
 IC50 4.74 4.74 18280.0 1
MCF7
CHEMBL387
 IC50 4.67 4.67 21430.0 1
DU-145
CHEMBL613508
 IC50 4.64 4.64 22730.0 1
DNA polymerase beta
CHEMBL2392
 IC50 4.36 4.29 43400.0 2
A549
CHEMBL392
 IC50 4.01 4.01 98200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 10360.0 nM 4.99 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... -
K562 IC50 = 11140.0 nM 4.95 Cytotoxicity against human K562 cells after 24 hrs by MTT assay 22687747
NON-PROTEIN TARGET IC50 = 12210.0 nM 4.91 Cytotoxicity against human HeLa cells assessed as decrease in cell viability aft... -
PC-3 IC50 = 18280.0 nM 4.74 Cytotoxicity against human PC3 cells after 24 hrs by MTT assay 22687747
MCF7 IC50 = 21430.0 nM 4.67 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 22687747
DU-145 IC50 = 22730.0 nM 4.64 Cytotoxicity against human DU145 cells after 24 hrs by MTT assay 22687747
DNA polymerase beta IC50 = 43400.0 nM 4.36 Inhibition of DNA polymerase beta lyase activity by deoxyribose phosphate excisi... 14640519
DNA polymerase beta IC50 = 60280.0 nM 4.22 Inhibition of lyase activity of DNA polymerase beta 18343122
A549 IC50 = 98200.0 nM 4.01 Cytotoxicity against human A549 cells after 1 hr by MTT assay 18343122

Literature References

PubMed DOI Target Context # Activities
22687747 10.1016/j.bmcl.2012.05.052 PC-3 20
- 10.1039/C6MD00178E Molecular identity unknown 16
26900954 10.1021/acs.jnatprod.5b00858 Staphylococcus aureus 6
32773093 10.1016/j.bmc.2020.115642 DNA polymerase beta 6
- 10.1039/C6MD00178E NON-PROTEIN TARGET 4
31063379 10.1021/acs.jmedchem.8b01781 Unchecked 4
22071304 10.1016/j.bmcl.2011.09.129 NON-PROTEIN TARGET 3
22578462 10.1016/j.bmcl.2012.04.081 Unchecked 3
20542692 10.1016/j.bmcl.2010.05.061 Mycobacterium tuberculosis 2
23562058 10.1016/j.bmcl.2013.03.007 Plasmodium falciparum 2
22687747 10.1016/j.bmcl.2012.05.052 MCF7 2
11678648 10.1021/np010174+ ADMET 2
26508549 10.1016/j.bmcl.2015.10.034 Isocitrate dehydrogenase [NADP] cytoplasmic 2
28254698 10.1016/j.ejmech.2017.02.054 Unchecked 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1039/C6MD00178E A549 2
22687747 10.1016/j.bmcl.2012.05.052 K562 2
18343122 10.1016/j.bmc.2008.02.071 A549 2
18343122 10.1016/j.bmc.2008.02.071 DNA polymerase beta 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine