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Compound Detail

CHEMBL4289764

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CCCN(CCC)CCCCOc1c(-c2ccc(OC)c(OC)c2)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289764
Phase Preclinical
Structure Type MOL
InChI Key FNEMSPJLWKKFEQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.76
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35NO5
MW 453.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.21

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 4.61 4.61 24300.0 1
PC-3
CHEMBL390
 IC50 4.59 4.59 25700.0 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 = 24300.0 nM 4.61 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 25700.0 nM 4.59 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