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Compound Detail

CHEMBL3828245

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COc1cc(O)c2c(c1Cl)/C=C/CCCC(=O)CCC[C@H](C)OC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3828245
Phase Preclinical
Structure Type MOL
InChI Key YMACQCHGWFWYIQ-DJTWPOEFSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

366.8
MW (Da)
4.54
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClO5
MW 366.84
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.50

Activity Summary

IC50 2 meas. best 4.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.29 4.29 51440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 51440.0 nM 4.29 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 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