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Compound Detail

CHEMBL5421737

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Cc1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC(F)(F)F)cc1OCCNCCCF
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5421737
Phase Preclinical
Structure Type MOL
InChI Key NODYJIOXWJBFFN-IQGLISFBSA-N
1
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

477.6
MW (Da)
5.70
ALogP
3
HBA
2
HBD
40.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H31F4N3O
MW 477.55
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.53

Activity Summary

IC50 6 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 6.96 6.63 110.0 6

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0049 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 110.0 nM 6.96 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 125.89 nM 6.9 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 36727211
Estrogen receptor IC50 = 251.19 nM 6.6 Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... 36727211
Estrogen receptor IC50 = 360.0 nM 6.44 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 360.0 nM 6.44 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 360.0 nM 6.44 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -

Literature References

PubMed DOI Target Context # Activities
36727211 10.1021/acs.jmedchem.2c01964 Estrogen receptor 3
36727211 10.1021/acs.jmedchem.2c01964 ADMET 2
36727211 10.1021/acs.jmedchem.2c01964 No relevant target 1

Data from ChEMBL 36 via Core Engine