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Compound Detail

CHEMBL242244

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CCOC(=O)c1ccc2[nH]cc(Cc3c[nH]c4ccc(C(=O)OCC)cc34)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242244
Phase Preclinical
Structure Type MOL
InChI Key GDAFRHYZIFKZRM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.59
ALogP
4
HBA
2
HBD
84.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4
MW 390.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.76 5.76 1750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1750.0 nM 5.76 Antitumor activity against MCF7 cells 17602463

Literature References

PubMed DOI Target Context # Activities
17602463 10.1021/jm070040e MCF7 1

Data from ChEMBL 36 via Core Engine