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Compound Detail

CHEMBL518087

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C[C@H]1C/C=C\C(=O)[C@@H](O)[C@@H](O)C[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518087
Phase Preclinical
Structure Type MOL
InChI Key TVTWZJGIBKNRLB-WRPUWGFISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
0.72
ALogP
8
HBA
4
HBD
136.8
PSA (Ų)
0.39
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20O8
MW 364.35
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 2.80

Activity Summary

IC50 3 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.42 7.42 38.0 1
COLO-829
CHEMBL2366275
 IC50 7.0 7.0 100.0 1
HT-29
CHEMBL384
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 38.0 nM 7.42 Cytotoxicity against human SKOV3 cells 17067161
COLO-829 IC50 = 100.0 nM 7.0 Cytotoxicity against human COLO829 cells 17067161
HT-29 IC50 = 1800.0 nM 5.75 Cytotoxicity against human HT-29 cells 17067161

Literature References

PubMed DOI Target Context # Activities
17067161 10.1021/np060258o SK-OV-3 1
17067161 10.1021/np060258o COLO-829 1
17067161 10.1021/np060258o HT-29 1

Data from ChEMBL 36 via Core Engine