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Compound Detail

CHEMBL136356

HELENINE
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C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL136356
Name HELENINE
Phase Preclinical
Structure Type MOL
InChI Key PXOYOCNNSUAQNS-AGNJHWRGSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

232.3
MW (Da)
3.24
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.36
QED
0
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 C15H20O2
MW 232.32
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 2.99

Activity Summary

IC50 6 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.16 6.16 700.0 2
RAW264.7
CHEMBL612557
 IC50 5.93 5.93 1170.0 1
MDA-MB-231
CHEMBL400
 IC50 4.82 4.82 15000.0 1
Transcriptional activator Myb
CHEMBL2380186
 IC50 4.63 4.63 23640.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 700.0 nM 6.16 In vitro inhibitory activity against K562 human leukemia cell line 11212128
K562 IC50 = 700.0 nM 6.16 Antiproliferative activity against human K562 cells -
RAW264.7 IC50 = 1170.0 nM 5.93 Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... 21924800
MDA-MB-231 IC50 = 15000.0 nM 4.82 Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... 33650861
Transcriptional activator Myb IC50 = 23659.2 nM 4.63 Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... 23501116
Transcriptional activator Myb IC50 = 23640.0 nM 4.63 Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken ... 23501116

Literature References

PubMed DOI Target Context # Activities
11212128 10.1016/s0960-894x(00)00686-7 K562 6
- 10.1021/np50040a010 Aedes atropalpus 4
16945528 10.1016/j.bmcl.2006.08.021 UDP-N-acetylglucosamine 1-carboxyvinyltransferase 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
23501116 10.1016/j.ejmech.2013.02.018 Transcriptional activator Myb 2
23451797 10.1021/np300742d HUVEC 2
22137340 10.1016/j.bmcl.2011.11.041 Estrogen receptor 2
21924800 10.1016/j.ejmech.2011.08.047 RAW264.7 2
18157122 10.1038/nchembio.2007.59 Janus Kinase (JAK) 2
23451797 10.1021/np300742d HepG2 1
23451797 10.1021/np300742d HT-1080 1
23451797 10.1021/np300742d A549 1
18157122 10.1038/nchembio.2007.59 MAP kinase p38 1
23501116 10.1016/j.ejmech.2013.02.018 ADMET 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
33650861 10.1021/acs.jmedchem.0c01180 MDA-MB-231 1
- 10.1039/C2MD20172K K562 1
- 10.1039/C2MD20172K P388 1

Data from ChEMBL 36 via Core Engine