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Compound Detail

CHEMBL4289965

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COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCN2CCN(C)CC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289965
Phase Preclinical
Structure Type MOL
InChI Key NQLLQHVMUUAARB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
3.88
ALogP
7
HBA
0
HBD
64.4
PSA (Ų)
0.46
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 C26H32N2O5
MW 452.55
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.28

Activity Summary

IC50 3 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.96 5.96 1100.0 1
LNCaP
CHEMBL612518
 IC50 5.19 5.19 6400.0 1
DU-145
CHEMBL613508
 IC50 4.5 4.5 31600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1100.0 nM 5.96 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 6400.0 nM 5.19 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 31600.0 nM 4.5 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345

Literature References

PubMed DOI Target Context # Activities
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