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Compound Detail

CHEMBL4293961

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COc1ccc2c(=O)c(OCCCN3CCCCC3)c(-c3ccc(OC)c(OC)c3)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293961
Phase Preclinical
Structure Type MOL
InChI Key XCCRCDMULNKHTM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
4.74
ALogP
7
HBA
0
HBD
70.4
PSA (Ų)
0.43
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 C26H31NO6
MW 453.54
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.20

Activity Summary

IC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.61 4.61 24500.0 1
LNCaP
CHEMBL612518
 IC50 4.51 4.51 30700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 24500.0 nM 4.61 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 30700.0 nM 4.51 Antiproliferative activity against human LNCAP 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