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Compound Detail

CHEMBL4447825

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CC(=O)Oc1ccc(C(=O)/C=C/c2ccccc2)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447825
Phase Preclinical
Structure Type MOL
InChI Key RECTUXYEXUIOKT-JXMROGBWSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

282.3
MW (Da)
3.21
ALogP
4
HBA
1
HBD
63.6
PSA (Ų)
0.40
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14O4
MW 282.30
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.49

Activity Summary

IC50 3 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.09 5.045 8080.0 2
BJ
CHEMBL614358
 IC50 4.67 4.67 21270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 8080.0 nM 5.09 Cytotoxicity against human PC3 cells assessed as reduction in cell viability 31539776
PC-3 IC50 = 10035.0 nM 5.0 Antiproliferative activity against human PC3 cells after 48 hrs by CellTiter 96 ... 30482548
BJ IC50 = 21270.0 nM 4.67 Cytotoxicity against human BJ cells after 48 hrs by CellTiter 96 AQueous one sol... 30482548

Literature References

PubMed DOI Target Context # Activities
30482548 10.1016/j.bmc.2018.10.045 Unchecked 1
30482548 10.1016/j.bmc.2018.10.045 MCF7 1
30482548 10.1016/j.bmc.2018.10.045 PC-3 1
30482548 10.1016/j.bmc.2018.10.045 BJ 1
30482548 10.1016/j.bmc.2018.10.045 Ca-Ski 1
31539776 10.1016/j.ejmech.2019.111687 PC-3 1

Data from ChEMBL 36 via Core Engine