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Compound Detail

CHEMBL3828600

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

Basic Information

ChEMBL ID CHEMBL3828600
Phase Preclinical
Structure Type MOL
InChI Key WRFWGOVDWCHMCM-YORMDBTCSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.98
ALogP
6
HBA
2
HBD
93.1
PSA (Ų)
0.60
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 C21H28O6
MW 376.45
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.37

Activity Summary

IC50 2 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 4.07 4.07 85720.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 85720.0 nM 4.07 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