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Compound Detail

CHEMBL4279085

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CCCN(CCC)CCCCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279085
Phase Preclinical
Structure Type MOL
InChI Key AEQBYCAAOACZOB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
6.15
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.27
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37NO5
MW 467.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.17

Activity Summary

IC50 3 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.57 5.57 2700.0 1
PC-3
CHEMBL390
 IC50 4.88 4.88 13100.0 1
DU-145
CHEMBL613508
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 2700.0 nM 5.57 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 13100.0 nM 4.88 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 14100.0 nM 4.85 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