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Compound Detail

CHEMBL464454

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CC[C@H](C)C(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL464454
Phase Preclinical
Structure Type MOL
InChI Key ZDDSHWOLTYMTJG-SYURPWHHSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.37
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.82
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 C20H20O6
MW 356.37
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 2.01

Activity Summary

EC50 5 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 4.1 4.1 78900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 78900.0 nM 4.1 Antiproliferative activity against mouse 26-L5 cells after 72 hrs by MTT assay 12027739

Literature References

PubMed DOI Target Context # Activities
12027739 10.1021/np010486c NON-PROTEIN TARGET 2
12027739 10.1021/np010486c HT-1080 1
12027739 10.1021/np010486c A549 1
12027739 10.1021/np010486c HeLa 1

Data from ChEMBL 36 via Core Engine