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Compound Detail

CHEMBL4279815

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COc1ccc(-c2oc3ccccc3c(=O)c2OCCCCCN2CCCC2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279815
Phase Preclinical
Structure Type MOL
InChI Key IMNFHCYLYAWEHG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
5.12
ALogP
6
HBA
0
HBD
61.1
PSA (Ų)
0.41
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31NO5
MW 437.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.17

Activity Summary

IC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.16 6.16 700.0 1
LNCaP
CHEMBL612518
 IC50 5.31 5.31 4900.0 1
DU-145
CHEMBL613508
 IC50 4.54 4.54 29200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 700.0 nM 6.16 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 4900.0 nM 5.31 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 29200.0 nM 4.54 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