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Compound Detail

CHEMBL5076984

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CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCCCNC(=O)CCc2nc3cc(O)ccc3[nH]2)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5076984
Phase Preclinical
Structure Type MOL
InChI Key LQSBLCJRMGSWBZ-XVJUZEHKSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

642.8
MW (Da)
7.39
ALogP
5
HBA
5
HBD
127.3
PSA (Ų)
0.05
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H42N4O4
MW 642.80
Aromatic Rings 5
Heavy Atoms 48
NP-Likeness -0.35

Activity Summary

IC50 9 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.89 7.685 1.3 4
Estrogen receptor beta
CHEMBL242
 IC50 8.42 7.6467 3.8 3
MCF7
CHEMBL387
 IC50 7.94 7.94 11.5 1
Unchecked
CHEMBL612545
 IC50 6.63 6.63 235.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 1.28 nM 8.89 Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by T... 33904307
Estrogen receptor beta IC50 = 3.81 nM 8.42 Displacement of fluorescent-labeled E2 from LBD of ERbeta (unknown origin) by TR... 33904307
MCF7 IC50 = 11.5 nM 7.94 Antiproliferative activity against human ER-positive MCF7 cells assessed as redu... 33904307
Estrogen receptor IC50 = 30.9 nM 7.51 Antagonist activity at ERalpha (unknown origin) expressed in human U2OS cells as... 33904307
Estrogen receptor IC50 = 36.33 nM 7.44 Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluore... 33904307
Estrogen receptor beta IC50 = 46.5 nM 7.33 Antagonist activity at ERbeta (unknown origin) expressed in human U2OS cells ass... 33904307
Estrogen receptor beta IC50 = 63.97 nM 7.19 Antagonist activity at ERbeta (unknown origin) assessed as inhibition of fluores... 33904307
Estrogen receptor IC50 = 125.3 nM 6.9 Antagonist activity at ERalpha (unknown origin) assessed as inhibition of fluore... 33904307
Unchecked IC50 = 235.7 nM 6.63 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 8
33904307 10.1021/acs.jmedchem.0c02230 Estrogen receptor beta 4
33904307 10.1021/acs.jmedchem.0c02230 No relevant target 1
33904307 10.1021/acs.jmedchem.0c02230 MCF7 1
33904307 10.1021/acs.jmedchem.0c02230 Unchecked 1
33904307 10.1021/acs.jmedchem.0c02230 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine