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Compound Detail

CHEMBL4285883

OLEANDRIN
Phase I
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Phase I
CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285883
Name OLEANDRIN
Phase Phase I
Structure Type MOL
InChI Key JLPDBLFIVFSOCC-XYXFTTADSA-N

Known Names

Anvirzel NSC-692219 Oleandrin
10
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

576.7
MW (Da)
3.68
ALogP
9
HBA
2
HBD
120.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Natural Product
USAN Stem -andr-

Extended Properties

Molecular Formula C32H48O9
MW 576.73
Aromatic Rings 0
Heavy Atoms 41
NP-Likeness 3.03

Indications

Lung Neoplasms

Activity Summary

IC50 14 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HPBALL
CHEMBL4296435
 IC50 7.85 7.85 14.0 1
CCRF-CEM
CHEMBL382
 IC50 7.72 7.72 19.0 2
BJ
CHEMBL614358
 IC50 7.58 7.58 26.0 2
HEK293
CHEMBL614818
 IC50 7.55 7.55 28.0 1
MCF7
CHEMBL387
 IC50 7.48 7.48 33.0 2
HeLa
CHEMBL399
 IC50 7.21 7.21 62.0 2
HCT-116
CHEMBL394
 IC50 7.1 7.1 80.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 7.05 90.0 1
Neurogenic locus notch homolog protein 1
CHEMBL4295799
 IC50 6.92 6.92 120.0 1
HT-29
CHEMBL384
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HPBALL IC50 = 14.0 nM 7.85 Cytotoxicity against human HPBALL cells after 72 hrs by alamar blue dye based fl... 29693393
CCRF-CEM IC50 = 19.0 nM 7.72 Antiproliferative activity against human CEM cells assessed as reduction in cell... 31325787
CCRF-CEM IC50 = 19.0 nM 7.72 Cytotoxicity against human CEM cells assessed as reduction in cell viability inc... 32645647
BJ IC50 = 26.0 nM 7.58 Cytotoxicity against human BJ cells assessed as reduction in cell viability afte... 31325787
BJ IC50 = 26.0 nM 7.58 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 32645647
HEK293 IC50 = 28.0 nM 7.55 Cytotoxicity against HEK293 cells after 72 hrs by fluorescence assay 29693393
MCF7 IC50 = 33.0 nM 7.48 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31325787
MCF7 IC50 = 33.0 nM 7.48 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 32645647
HeLa IC50 = 62.0 nM 7.21 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 31325787
HeLa IC50 = 62.0 nM 7.21 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 32645647
HCT-116 IC50 = 80.0 nM 7.1 Cytotoxicity against human HCT116 cells after 72 hrs by FMCA method 19894733
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Cytotoxicity against human CC20 cells after 72 hrs by FMCA method 19894733
Neurogenic locus notch homolog protein 1 IC50 = 120.0 nM 6.92 Inhibition of recombinant mouse N-terminal FLAG-tagged Notch1 (1704 to 2531 resi... 29693393
HT-29 IC50 = 440.0 nM 6.36 Cytotoxicity against human HT-29 cells after 72 hrs by FMCA method 19894733

Literature References

PubMed DOI Target Context # Activities
29693393 10.1021/acs.jnatprod.7b01031 Neurogenic locus notch homolog protein 1 9
12109909 10.1021/jm0102811 Monoclonal antibody (mAb) 5
19894733 10.1021/np900210m HT-29 4
29693393 10.1021/acs.jnatprod.7b01031 HPBALL 4
19894733 10.1021/np900210m NON-PROTEIN TARGET 3
19894733 10.1021/np900210m HCT-116 3
31325787 10.1016/j.ejmech.2019.07.028 Sodium/potassium-transporting ATPase 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1/alpha-2/beta-2/gamma-2 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
29693393 10.1021/acs.jnatprod.7b01031 LS174T 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
19894733 10.1021/np900210m Unchecked 1

Data from ChEMBL 36 via Core Engine