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Compound Detail

CHEMBL1778157

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COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(C)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1778157
Phase Preclinical
Structure Type MOL
InChI Key FPGSRCHTAOFUND-MGNXDGSBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

442.4
MW (Da)
2.33
ALogP
9
HBA
1
HBD
109.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H22O9
MW 442.42
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.55

Activity Summary

IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 7.3 7.3 50.0 1
HeLa
CHEMBL399
 IC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 50.0 nM 7.3 Cytotoxicity against human KB cells after 72 hrs by MTT assay 21570846
HeLa IC50 = 76.0 nM 7.12 Cytotoxicity against human HeLa 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