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Compound Detail

CHEMBL5561214

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COc1ccc(C2C(CO)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561214
Phase Preclinical
Structure Type MOL
InChI Key JJGIUCCUMYQUIO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
2.12
ALogP
7
HBA
2
HBD
97.7
PSA (Ų)
0.70
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO7
MW 389.40
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.46

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 12.0 nM 7.92 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 38996194

Literature References

PubMed DOI Target Context # Activities
38996194 10.1021/acs.jmedchem.4c00878 MCF7 1

Data from ChEMBL 36 via Core Engine