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Compound Detail

CHEMBL3827476

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CC(=O)Oc1cc(O)c2c(c1)/C=C/CCCC(=O)CCC[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827476
Phase Preclinical
Structure Type MOL
InChI Key CTKJAUGEWDLMLQ-GBVBUYCNSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.80
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.61
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H24O6
MW 360.41
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.61

Activity Summary

IC50 2 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.28 4.28 52860.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 52860.0 nM 4.28 Cytotoxicity against human KB cells assessed as reduction in cell viability by r... 27311894

Literature References

PubMed DOI Target Context # Activities
27311894 10.1016/j.bmcl.2016.06.007 MCF7 2
27311894 10.1016/j.bmcl.2016.06.007 KB 1
27311894 10.1016/j.bmcl.2016.06.007 Vero 1

Data from ChEMBL 36 via Core Engine