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Compound Detail

CHEMBL4077303

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COc1ccc(/C=C/C(=O)N2CCC=CC2=O)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077303
Phase Preclinical
Structure Type MOL
InChI Key GSRRBIGSJCQADM-VQHVLOKHSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

287.3
MW (Da)
2.03
ALogP
4
HBA
0
HBD
55.8
PSA (Ų)
0.80
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17NO4
MW 287.32
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.57

Activity Summary

EC50 2 meas. best 5.43
IC50 1 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WI-38
CHEMBL614391
 EC50 5.43 5.36 3700.0 2
MCF7
CHEMBL387
 IC50 5.07 5.07 8500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WI-38 EC50 = 3700.0 nM 5.43 Senolytic activity against non-senescent human WI38 cells assessed as reduction ... 29925484
WI-38 EC50 = 5100.0 nM 5.29 Senolytic activity against ionizing radiation induced human WI38 senescent cells... 29925484
MCF7 IC50 = 8500.0 nM 5.07 Antiproliferative activity in human MCF7 cells assessed as cell viability after ... 27689728

Literature References

PubMed DOI Target Context # Activities
27689728 10.1016/j.ejmech.2016.09.048 MCF-10A 3
29925484 10.1016/j.bmc.2018.06.013 WI-38 2
27689728 10.1016/j.ejmech.2016.09.048 MCF7 1
29925484 10.1016/j.bmc.2018.06.013 ADMET 1

Data from ChEMBL 36 via Core Engine