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Compound Detail

CHEMBL5877643

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Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C(C)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5877643
Phase Preclinical
Structure Type MOL
InChI Key NJVNBIIYSTWWOU-VZIYBIKRSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
4.88
ALogP
5
HBA
2
HBD
81.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36F2N4O3
MW 514.62
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.58

Activity Summary

IC50 8 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.74 9.0438 0.2 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.18 nM 9.74 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.9 nM 9.05 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 0.9 nM 9.05 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 0.9 nM 9.05 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 1.0 nM 9.0 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 1.5 nM 8.82 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 1.5 nM 8.82 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 1.5 nM 8.82 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -

Data from ChEMBL 36 via Core Engine