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Compound Detail

CHEMBL4099303

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COc1ccc(C2(c3cc(OC)c(OC)c(OC)c3)CC(C(C)=O)=C(C)O2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099303
Phase Preclinical
Structure Type MOL
InChI Key SBCQBOWPSXEPGI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.95
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.73
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O7
MW 414.45
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness 0.66

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.2 5.2 6370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 6370.0 nM 5.2 Cytotoxicity against human PC3 cells assessed as reduction in cell viability inc... 28803799

Literature References

PubMed DOI Target Context # Activities
28803799 10.1016/j.bmc.2017.07.048 PC-3 1
28803799 10.1016/j.bmc.2017.07.048 HeLa 1

Data from ChEMBL 36 via Core Engine