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Compound Detail

CHEMBL5561448

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COc1ccc(-c2ccc3nc(C)n(-c4cc(OC)c(OC)c(OC)c4)c3c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5561448
Phase Preclinical
Structure Type MOL
InChI Key HXDXQUCTNYZNRV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.74
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O5
MW 420.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.42

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.57 6.57 267.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 267.0 nM 6.57 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