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Compound Detail

CHEMBL5400175

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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCNCCCF)c2)N1CC1(F)COC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5400175
Phase Preclinical
Structure Type MOL
InChI Key AFLLEYDANXDWBB-NIYFSFCBSA-N
2
Targets
9
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
4.57
ALogP
4
HBA
2
HBD
49.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33F2N3O2
MW 469.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.32

Activity Summary

IC50 9 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 8.43 8.1317 3.7 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.36 5.36 4400.0 3

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.065 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 3.7 nM 8.43 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 3.981 nM 8.4 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 36727211
Estrogen receptor IC50 = 6.31 nM 8.2 Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... 36727211
Estrogen receptor IC50 = 12.0 nM 7.92 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 12.0 nM 7.92 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 12.0 nM 7.92 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4400.0 nM 5.36 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4400.0 nM 5.36 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4400.0 nM 5.36 hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... -

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