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Compound Detail

CHEMBL3828524

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CCOc1cc(O)c2c(c1)/C=C/CCC[C@@H](O)CCC[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828524
Phase Preclinical
Structure Type MOL
InChI Key AVNJXMDNLVPHGQ-YORMDBTCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
4.06
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H28O5
MW 348.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.28

Activity Summary

IC50 2 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.21 4.21 61760.0 1
KB
CHEMBL398
 IC50 4.17 4.17 66930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 61760.0 nM 4.21 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 27311894
KB IC50 = 66930.0 nM 4.17 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 Vero 2
27311894 10.1016/j.bmcl.2016.06.007 KB 1
27311894 10.1016/j.bmcl.2016.06.007 MCF7 1

Data from ChEMBL 36 via Core Engine