Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5420450

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(OCCN(C)CCCF)ncc(F)c1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1C[C@@H](C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5420450
Phase Preclinical
Structure Type MOL
InChI Key WXZYOKABAPSHMB-UYPAYLBCSA-N
1
Targets
9
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

514.6
MW (Da)
4.74
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 -0.51

Activity Summary

IC50 9 meas. best 9.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.5 8.9844 0.3 9

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.22 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.3162 nM 9.5 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 36727211
Estrogen receptor IC50 = 0.38 nM 9.42 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.44 nM 9.36 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... -
Estrogen receptor IC50 = 1.585 nM 8.8 Binding affinity to ERalpha (unknown origin) by LanthaScreen TR-FRET competitive... 36727211
Estrogen receptor IC50 = 2.2 nM 8.66 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 2.2 nM 8.66 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 5
36727211 10.1021/acs.jmedchem.2c01964 ADMET 3
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