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Compound Detail

CHEMBL5394023

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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(F)c(OCCNCCCF)c2)N1CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5394023
Phase Preclinical
Structure Type MOL
InChI Key IYDSJLZRONWCJO-VOIUYBSRSA-N
2
Targets
10
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
5.53
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 C25H28F5N3O
MW 481.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

IC50 10 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.6 7.4267 25.1 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.92 4.92 12000.0 4

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.0061 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 25.12 nM 7.6 Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... 36727211
Estrogen receptor IC50 = 31.0 nM 7.51 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 31.0 nM 7.51 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 31.0 nM 7.51 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 59.0 nM 7.23 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 63.1 nM 7.2 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 36727211
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Inhibition of human ERG tail current by plate-based planar patch clamp method 36727211
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 12000.0 nM 4.92 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
36727211 10.1021/acs.jmedchem.2c01964 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine