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Compound Detail

CHEMBL4064909

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COc1ccc2c(c1)C(=O)/C(=C1/C(=O)Nc3ccc(OC)cc31)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4064909
Phase Preclinical
Structure Type MOL
InChI Key XWAFDHAXYCLEGU-NXVVXOECSA-N
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

322.3
MW (Da)
2.68
ALogP
5
HBA
2
HBD
76.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O4
MW 322.32
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.27

Activity Summary

EC50 1 meas. best 4.52
IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.22 5.22 6000.0 1
HT-22
CHEMBL614316
 EC50 4.52 4.52 30000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6000.0 nM 5.22 Antiproliferative activity against human MCF7 cells after 3 days by SRB assay 28557430
HT-22 EC50 = 30000.0 nM 4.52 Cytoprotective activity against tunicamycin-induced cell death in mouse HT22 cel... 29122482

Literature References

PubMed DOI Target Context # Activities
29122482 10.1016/j.bmcl.2017.10.069 HT-22 7
28557430 10.1021/acs.jmedchem.7b00324 No relevant target 1
28557430 10.1021/acs.jmedchem.7b00324 MCF7 1

Data from ChEMBL 36 via Core Engine