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Compound Detail

CHEMBL3828436

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

Basic Information

ChEMBL ID CHEMBL3828436
Phase Preclinical
Structure Type MOL
InChI Key KOYRVRHKFDDVFR-KVEVGEHQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

374.4
MW (Da)
4.19
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.62
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 C21H26O6
MW 374.43
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness 1.37

Activity Summary

IC50 2 meas. best 4.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 IC50 4.36 4.36 44120.0 1
KB
CHEMBL398
 IC50 4.28 4.28 52350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero IC50 = 44120.0 nM 4.36 Cytotoxicity against African green monkey Vero cells assessed as reduction in ce... 27311894
KB IC50 = 52350.0 nM 4.28 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