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Compound Detail

CHEMBL1929106

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COc1cc2c(O[C@@H]3O[C@@H]4CO[C@@H](C(C)C)O[C@H]4[C@H](O)[C@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1929106
Phase Preclinical
Structure Type MOL
InChI Key XGSXOVPQWAKFGZ-YYHXATGCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

596.6
MW (Da)
3.15
ALogP
12
HBA
2
HBD
140.6
PSA (Ų)
0.40
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32O12
MW 596.59
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 1.36

Activity Summary

IC50 3 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.7 9.7 0.2 1
KB
CHEMBL398
 IC50 9.22 9.22 0.6 1
HCT-116
CHEMBL394
 IC50 7.8 7.8 16.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.2 nM 9.7 Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B and MTT a... 22119124
KB IC50 = 0.6 nM 9.22 Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B and MTT ass... 22119124
HCT-116 IC50 = 16.0 nM 7.8 Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B and MTT... 22119124

Literature References

PubMed DOI Target Context # Activities
22119124 10.1016/j.ejmech.2011.11.011 HCT-116 1
22119124 10.1016/j.ejmech.2011.11.011 MCF7 1
22119124 10.1016/j.ejmech.2011.11.011 KB 1
22119124 10.1016/j.ejmech.2011.11.011 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine