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Compound Detail

CHEMBL5432698

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COc1ccc(OCCNCCCF)cc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5432698
Phase Preclinical
Structure Type MOL
InChI Key AQBZHJBCKSTPQK-WXTAPIANSA-N
2
Targets
10
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.47
ALogP
5
HBA
3
HBD
69.8
PSA (Ų)
0.32
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34F3N3O3
MW 505.58
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.23

Activity Summary

IC50 10 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.7 9.1417 0.2 6
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.34 5.34 4600.0 4

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.056 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.1995 nM 9.7 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 36727211
Estrogen receptor IC50 = 0.2 nM 9.7 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 1.259 nM 8.9 Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... 36727211
Estrogen receptor IC50 = 1.4 nM 8.85 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 1.4 nM 8.85 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 1.4 nM 8.85 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4600.0 nM 5.34 Inhibition of human ERG tail current by plate-based planar patch clamp method 36727211
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4600.0 nM 5.34 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4600.0 nM 5.34 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4600.0 nM 5.34 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 5
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