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Compound Detail

CHEMBL4280969

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CCN(CC)CCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4280969
Phase Preclinical
Structure Type MOL
InChI Key YLLJFXUIFUWSMQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
4.59
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.45
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 C24H29NO5
MW 411.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.19

Activity Summary

IC50 3 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.88 4.88 13200.0 1
DU-145
CHEMBL613508
 IC50 4.3 4.3 49800.0 1
PC-3
CHEMBL390
 IC50 4.24 4.24 57200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 13200.0 nM 4.88 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 49800.0 nM 4.3 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 57200.0 nM 4.24 Antiproliferative activity against human PC3 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