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Compound Detail

CHEMBL4082843

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COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC3=C(CCCC3=O)O2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082843
Phase Preclinical
Structure Type MOL
InChI Key KAKVMDLDEOYLBT-XMMPIXPASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

426.5
MW (Da)
4.10
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H26O7
MW 426.47
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.80

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 17000.0 nM 4.77 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