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Compound Detail

CHEMBL5086315

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CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCNC(=O)CCCCCCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086315
Phase Preclinical
Structure Type MOL
InChI Key HSYYLBRNKCHQFK-WELVUVILSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

743.0
MW (Da)
9.20
ALogP
6
HBA
4
HBD
116.2
PSA (Ų)
0.03
QED
2
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C45H50N4O4S
MW 742.99
Aromatic Rings 5
Heavy Atoms 54
NP-Likeness -0.40

Activity Summary

IC50 9 meas. best 9.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor beta
CHEMBL242
 IC50 9.09 8.2533 0.8 3
Estrogen receptor
CHEMBL206
 IC50 8.85 8.0325 1.4 4
MCF7
CHEMBL387
 IC50 8.38 8.38 4.2 1
Unchecked
CHEMBL612545
 IC50 6.32 6.32 476.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor beta IC50 = 0.82 nM 9.09 Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR... 33904307
Estrogen receptor IC50 = 1.41 nM 8.85 Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by T... 33904307
MCF7 IC50 = 4.2 nM 8.38 Antiproliferative activity against human ER-positive MCF7 cells assessed as redu... 33904307
Estrogen receptor beta IC50 = 7.5 nM 8.12 Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... 33904307
Estrogen receptor IC50 = 13.54 nM 7.87 Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluore... 33904307
Estrogen receptor IC50 = 18.5 nM 7.73 Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... 33904307
Estrogen receptor IC50 = 20.88 nM 7.68 Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluore... 33904307
Estrogen receptor beta IC50 = 28.34 nM 7.55 Antagonist activity at ERbeta (unknown origin) assessed as inhibition of fluores... 33904307
Unchecked IC50 = 476.6 nM 6.32 Antiproliferative activity against human MCF-7/TAMR-1 cells assessed as reductio... 33904307

Literature References

PubMed DOI Target Context # Activities
33904307 10.1021/acs.jmedchem.0c02230 Estrogen receptor 9
33904307 10.1021/acs.jmedchem.0c02230 Estrogen receptor beta 4
33904307 10.1021/acs.jmedchem.0c02230 Unchecked 2
33904307 10.1021/acs.jmedchem.0c02230 No relevant target 1
33904307 10.1021/acs.jmedchem.0c02230 MCF7 1
33904307 10.1021/acs.jmedchem.0c02230 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine