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Compound Detail

CHEMBL4293339

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COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCN2CCOCC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293339
Phase Preclinical
Structure Type MOL
InChI Key BXDPVGCXLNHVTC-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.97
ALogP
7
HBA
0
HBD
70.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO6
MW 439.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.37

Activity Summary

IC50 5 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.07 5.07 8500.0 2
PC-3
CHEMBL390
 IC50 5.04 5.04 9100.0 2
DU-145
CHEMBL613508
 IC50 4.36 4.36 44000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 8500.0 nM 5.07 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 8500.0 nM 5.07 Antiproliferative activity against human LNCAP cells after 3 days by WST1 assay 27476422
PC-3 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 9100.0 nM 5.04 Antiproliferative activity against human PC3 cells after 3 days by WST1 assay 27476422
DU-145 IC50 = 44000.0 nM 4.36 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