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Compound Detail

CHEMBL5093670

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COc1cc(O)cc2c1-c1c(O)cccc1[C@@H](O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5093670
Phase Preclinical
Structure Type MOL
InChI Key FRNDIOQCIXBSFC-LBPRGKRZSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
2.36
ALogP
4
HBA
3
HBD
69.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H14O4
MW 258.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 1.84

Activity Summary

IC50 3 meas. best 7.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.33 6.955 47.0 2
HepG2
CHEMBL395
 IC50 5.59 5.59 2575.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 47.0 nM 7.33 Inhibition of pyruvate carboxylase in human HCCLM3 cells measured upto 24 hrs by... 34931827
Unchecked IC50 = 264.0 nM 6.58 Inhibition of pyruvate carboxylase in human HCCLM3 cell lysate measured upto 24 ... 34931827
HepG2 IC50 = 2575.0 nM 5.59 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 34931827

Literature References

PubMed DOI Target Context # Activities
34931827 10.1021/acs.jmedchem.1c01605 Unchecked 3
34931827 10.1021/acs.jmedchem.1c01605 HepG2 1

Data from ChEMBL 36 via Core Engine