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Compound Detail

CHEMBL1778163

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COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778163
Phase Preclinical
Structure Type MOL
InChI Key QMXNRLBPHJPLKV-QNRBAVQLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

546.5
MW (Da)
0.09
ALogP
12
HBA
4
HBD
162.6
PSA (Ų)
0.36
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 C27H30O12
MW 546.53
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.98

Activity Summary

IC50 2 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.06 6.06 870.0 1
KB
CHEMBL398
 IC50 5.68 5.68 2090.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 870.0 nM 6.06 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 21570846
KB IC50 = 2090.0 nM 5.68 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