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Compound Detail

CHEMBL3827116

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CC(=O)Oc1cc2c(c(OC(C)=O)c1)C(=O)O[C@@H](C)CCCC(=O)CCC/C=C/2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3827116
Phase Preclinical
Structure Type MOL
InChI Key YYJHCHKMGNACEA-KVEVGEHQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
4.02
ALogP
7
HBA
0
HBD
96.0
PSA (Ų)
0.54
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 C22H26O7
MW 402.44
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.32

Activity Summary

IC50 2 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.32 4.32 47960.0 1
KB
CHEMBL398
 IC50 4.22 4.22 59660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 47960.0 nM 4.32 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 27311894
KB IC50 = 59660.0 nM 4.22 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