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Compound Detail

CHEMBL252641

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COc1ccc([C@]2(O)COc3cc(O)cc(O)c3C2=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252641
Phase Preclinical
Structure Type MOL
InChI Key MPHUIXUWWQSYED-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

318.3
MW (Da)
1.27
ALogP
7
HBA
4
HBD
116.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O7
MW 318.28
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 1.88

Activity Summary

IC50 1 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.05 4.05 88400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 88400.0 nM 4.05 Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay 18440233

Literature References

PubMed DOI Target Context # Activities
18440233 10.1016/j.bmc.2008.04.016 NON-PROTEIN TARGET 3
17950610 10.1016/j.bmc.2007.10.004 PANC-1 1
18440233 10.1016/j.bmc.2008.04.016 A549 1
18440233 10.1016/j.bmc.2008.04.016 HeLa 1
18440233 10.1016/j.bmc.2008.04.016 HT-1080 1

Data from ChEMBL 36 via Core Engine