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Compound Detail

CHEMBL99342

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COc1cc([C@@H]2c3cc(O)c(O)cc3[C@H](O)[C@H]3COC(=O)[C@H]23)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99342
Phase Preclinical
Structure Type MOL
InChI Key SMPCOLOECPREKW-MJQACMKBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

388.4
MW (Da)
1.79
ALogP
8
HBA
4
HBD
125.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H20O8
MW 388.37
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 1.81

Activity Summary

IC50 2 meas. best 5.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
H9
CHEMBL614806
 IC50 5.73 5.73 1850.0 1
HeLa
CHEMBL399
 IC50 4.1 4.1 79600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
H9 IC50 = 1850.0 nM 5.73 Cytotoxicity against H9 cell line -
HeLa IC50 = 79600.0 nM 4.1 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 21570846

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)10108-1 H9 2
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