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Compound Detail

CHEMBL5837180

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COc1ccc(NCCNCCCF)nc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C)N1CC(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5837180
Phase Preclinical
Structure Type MOL
InChI Key XRHYTDKIDXNPOV-GYCJOSAFSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

493.6
MW (Da)
4.83
ALogP
5
HBA
3
HBD
65.2
PSA (Ų)
0.28
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31F4N5O
MW 493.55
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.55

Activity Summary

IC50 7 meas. best 7.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 7.09 6.9825 82.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.51 5.51 3100.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 82.0 nM 7.09 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 82.0 nM 7.09 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 82.0 nM 7.09 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 220.0 nM 6.66 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3100.0 nM 5.51 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3100.0 nM 5.51 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 3100.0 nM 5.51 hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... -

Data from ChEMBL 36 via Core Engine