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Compound Detail

CHEMBL1080313

GITOXIGENIN DIACETATE
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CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](OC(C)=O)C[C@]32O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1080313
Name GITOXIGENIN DIACETATE
Phase Preclinical
Structure Type MOL
InChI Key ANNNOIZFDGPVNC-ICIBFRGGSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
3.72
ALogP
7
HBA
1
HBD
99.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H38O7
MW 474.59
Aromatic Rings 0
Heavy Atoms 34
NP-Likeness 2.81

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BJ
CHEMBL614358
 IC50 6.7 6.7 200.0 1
CCRF-CEM
CHEMBL382
 IC50 6.4 6.4 400.0 1
HeLa
CHEMBL399
 IC50 5.96 5.96 1100.0 1
MCF7
CHEMBL387
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BJ IC50 = 200.0 nM 6.7 Cytotoxicity against human BJ cells assessed as reduction in cell viability incu... 32645647
CCRF-CEM IC50 = 400.0 nM 6.4 Cytotoxicity against human CEM cells assessed as reduction in cell viability inc... 32645647
HeLa IC50 = 1100.0 nM 5.96 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 32645647
MCF7 IC50 = 1700.0 nM 5.77 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 32645647

Literature References

PubMed DOI Target Context # Activities
32645647 10.1016/j.ejmech.2020.112520 HeLa 13
32645647 10.1016/j.ejmech.2020.112520 Unchecked 4
3012087 10.1021/jm00156a017 Unchecked 1
19894733 10.1021/np900210m NON-PROTEIN TARGET 1
19894733 10.1021/np900210m HCT-116 1
19894733 10.1021/np900210m HT-29 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
32645647 10.1016/j.ejmech.2020.112520 CCRF-CEM 1
32645647 10.1016/j.ejmech.2020.112520 MCF7 1
32645647 10.1016/j.ejmech.2020.112520 BJ 1

Data from ChEMBL 36 via Core Engine