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Compound Detail

CHEMBL5170907

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CC(C)=CCc1cc(/C=C2\OC(=O)C(c3ccc(O)c(CC=C(C)C)c3)=C2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5170907
Phase Preclinical
Structure Type MOL
InChI Key LFDYHAWYVIBCDT-OYKKKHCWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
5.98
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H28O5
MW 432.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 1.15

Activity Summary

IC50 1 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Aspartate aminotransferase, cytoplasmic
CHEMBL2189139
 IC50 5.23 5.23 5910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Aspartate aminotransferase, cytoplasmic IC50 = 5910.0 nM 5.23 Inhibition of C-terminal His6-tagged human recombinant GOT1 expressed in Escheri... 35820623

Literature References

PubMed DOI Target Context # Activities
35820623 10.1016/j.bmcl.2022.128883 Aspartate aminotransferase, cytoplasmic 1

Data from ChEMBL 36 via Core Engine