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Compound Detail

CHEMBL1778162

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COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778162
Phase Preclinical
Structure Type MOL
InChI Key FOVRGQUEGRCWPD-CZIVDZDDSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

562.5
MW (Da)
-0.07
ALogP
13
HBA
5
HBD
182.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H30O13
MW 562.52
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.98

Activity Summary

IC50 2 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.27 5.27 5330.0 1
KB
CHEMBL398
 IC50 5.02 5.02 9510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 5330.0 nM 5.27 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 21570846
KB IC50 = 9510.0 nM 5.02 Cytotoxicity against human KB cells after 72 hrs by MTT assay 21570846

Literature References

PubMed DOI Target Context # Activities
21570846 10.1016/j.bmcl.2011.04.036 HeLa 1
21570846 10.1016/j.bmcl.2011.04.036 KB 1

Data from ChEMBL 36 via Core Engine