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Compound Detail

CHEMBL3828395

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COc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828395
Phase Preclinical
Structure Type MOL
InChI Key JVYBAZCPWDLGCX-LQTBYQGRSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
3.67
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.77
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 C19H26O5
MW 334.41
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 1.59

Activity Summary

IC50 3 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.28 4.28 53140.0 1
MCF7
CHEMBL387
 IC50 4.03 4.03 93330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 53140.0 nM 4.28 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 27311894
MCF7 IC50 = 93330.0 nM 4.03 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 27311894

Literature References

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

Data from ChEMBL 36 via Core Engine