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Compound Detail

CHEMBL5280976

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CC1=C(c2ccc(O)cc2)[C@H](c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2cc(O)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5280976
Phase Preclinical
Structure Type MOL
InChI Key KDVXAPCZVZMPMU-XBBWARJSSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.6
MW (Da)
5.88
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31NO4
MW 457.57
Aromatic Rings 3
Heavy Atoms 34

Activity Summary

IC50 3 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 8.14 8.09 7.2 2
Unchecked
CHEMBL612545
 IC50 8.1 8.1 8.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7.2 nM 8.14 Antiproliferative activity against 17beta-estradiol stimulated human MCF7 cells ... 37163948
Unchecked IC50 = 8.0 nM 8.1 Inhibition of ESR1 Y537S mutant LBD (unknown origin) transfected in SK-BR-3 cell... 33138369
MCF7 IC50 = 9.2 nM 8.04 Antiproliferative activity against human MCF7 cells 33138369

Literature References

PubMed DOI Target Context # Activities
33138369 10.1021/acs.jmedchem.0c00913 MCF7 1
33138369 10.1021/acs.jmedchem.0c00913 Unchecked 1
37163948 10.1016/j.ejmech.2023.115422 MCF7 1

Data from ChEMBL 36 via Core Engine