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Compound Detail

CHEMBL4228856

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COCc1c(C(=O)OC)c(-c2ccc3c(c2)OCO3)c2cc(OC)c(OC)cc2c1O[C@@H]1OC[C@@H](OC)[C@H](OC)[C@H]1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228856
Phase Preclinical
Structure Type MOL
InChI Key MQUUUJNHLKZZMR-DOWJPCJRSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

600.6
MW (Da)
3.97
ALogP
12
HBA
0
HBD
118.6
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36O12
MW 600.62
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness 0.71

Activity Summary

IC50 2 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-3
CHEMBL614213
 IC50 6.35 6.35 450.0 1
HT-29
CHEMBL384
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 450.0 nM 6.35 Cytotoxicity against human OVCAR3 cells measured after 24 to 72 hrs by SRB assay 29656990
HT-29 IC50 = 1700.0 nM 5.77 Cytotoxicity against human HT-29 cells measured after 24 to 72 hrs by SRB assay 29656990

Literature References

PubMed DOI Target Context # Activities
29656990 10.1016/j.bmc.2018.03.033 HT-29 1
29656990 10.1016/j.bmc.2018.03.033 OVCAR-3 1
29656990 10.1016/j.bmc.2018.03.033 MDA-MB-435 1
29656990 10.1016/j.bmc.2018.03.033 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine