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Compound Detail

CHEMBL2022006

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COc1ccc(-c2coc3cc(OC(=O)NCCBr)cc(O)c3c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2022006
Phase Preclinical
Structure Type MOL
InChI Key MFFJXFXUMUVPNE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

434.2
MW (Da)
3.66
ALogP
6
HBA
2
HBD
98.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16BrNO6
MW 434.24
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.52

Activity Summary

EC50 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.66 6.435 220.0 2
MCF7
CHEMBL387
 EC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 220.0 nM 6.66 Estrogenic activity at estrogen receptor in human MCF7:D5L cells co-expressing E... 22464681
MCF7 EC50 = 420.0 nM 6.38 Antiproliferative activity against estrogen-deficient human MCF7 cells after 72 ... 22464681
Unchecked EC50 = 620.0 nM 6.21 Estrogenic activity at estrogen receptor in human Ishikawa cells assessed as ind... 22464681

Literature References

PubMed DOI Target Context # Activities
22464681 10.1016/j.bmc.2012.03.012 Unchecked 6
22464681 10.1016/j.bmc.2012.03.012 MCF7 5
22464681 10.1016/j.bmc.2012.03.012 Estrogen receptor beta 1
22464681 10.1016/j.bmc.2012.03.012 Estrogen receptor 1

Data from ChEMBL 36 via Core Engine