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Compound Detail

CHEMBL4290470

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COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCN2CCCC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290470
Phase Preclinical
Structure Type MOL
InChI Key XXXUWQUBELIMSI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.73
ALogP
6
HBA
0
HBD
61.1
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 C25H29NO5
MW 423.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.21

Activity Summary

IC50 3 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.82 5.82 1500.0 1
LNCaP
CHEMBL612518
 IC50 5.35 5.35 4500.0 1
DU-145
CHEMBL613508
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 4500.0 nM 5.35 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 13000.0 nM 4.89 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