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Compound Detail

CHEMBL4286114

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COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCN2CCOCC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286114
Phase Preclinical
Structure Type MOL
InChI Key MYZOUMUBCVZKHW-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
4.36
ALogP
7
HBA
0
HBD
70.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31NO6
MW 453.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.32

Activity Summary

IC50 5 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.35 5.35 4500.0 2
LNCaP
CHEMBL612518
 IC50 5.11 5.11 7700.0 2
DU-145
CHEMBL613508
 IC50 4.59 4.59 25900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human PC3 cells after 3 days by WST1 assay 27476422
LNCaP IC50 = 7700.0 nM 5.11 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 7700.0 nM 5.11 Antiproliferative activity against human LNCAP cells after 3 days by WST1 assay 27476422
DU-145 IC50 = 25900.0 nM 4.59 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345

Literature References

PubMed DOI Target Context # Activities
27476422 10.1016/j.bmcl.2016.07.050 PC-3 2
27476422 10.1016/j.bmcl.2016.07.050 LNCaP 2
30165345 10.1016/j.ejmech.2018.08.047 PC-3 1
30165345 10.1016/j.ejmech.2018.08.047 DU-145 1
30165345 10.1016/j.ejmech.2018.08.047 LNCaP 1

Data from ChEMBL 36 via Core Engine