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Compound Detail

CHEMBL3827270

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CCCOc1cc(O)c2c(c1)/C=C/CCC[C@H](O)CCC[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827270
Phase Preclinical
Structure Type MOL
InChI Key VAKPJPSYYNEHCE-MUMZPTDHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

362.5
MW (Da)
4.45
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30O5
MW 362.47
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.26

Activity Summary

IC50 3 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.27 4.27 53300.0 1
MCF7
CHEMBL387
 IC50 4.09 4.09 81880.0 1
KB
CHEMBL398
 IC50 4.08 4.08 83400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 53300.0 nM 4.27 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 27311894
MCF7 IC50 = 81880.0 nM 4.09 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability by... 27311894
KB IC50 = 83400.0 nM 4.08 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 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