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Compound Detail

CHEMBL5965551

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C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cnc(OCCNCCCF)c2Cl)N1CC(F)(F)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5965551
Phase Preclinical
Structure Type MOL
InChI Key NXEDZKAQYWQSQZ-IQMFZBJNSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

529.0
MW (Da)
4.65
ALogP
5
HBA
3
HBD
73.4
PSA (Ų)
0.25
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29ClF4N4O2
MW 528.98
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.48

Activity Summary

IC50 7 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 10.15 9.4525 0.1 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.29 5.29 5100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.07 nM 10.15 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.6 nM 9.22 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 0.6 nM 9.22 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 0.6 nM 9.22 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5100.0 nM 5.29 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5100.0 nM 5.29 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5100.0 nM 5.29 hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... -

Data from ChEMBL 36 via Core Engine