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

CHEMBL5926652

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
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccnc(OCCNCCCF)c2Cl)N1CC(F)(F)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5926652
Phase Preclinical
Structure Type MOL
InChI Key JAXCPQCVOJTKRR-WAIKUNEKSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

511.0
MW (Da)
4.51
ALogP
5
HBA
3
HBD
73.4
PSA (Ų)
0.33
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30ClF3N4O2
MW 510.99
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.37

Activity Summary

IC50 7 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Estrogen receptor
CHEMBL206
 IC50 9.77 9.2975 0.2 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.37 5.37 4300.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Estrogen receptor IC50 = 0.17 nM 9.77 MCF-7 ER Down-Regulation Assay: The ability of compounds to down-regulate Estrog... -
Estrogen receptor IC50 = 0.72 nM 9.14 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Estrogen receptor IC50 = 0.72 nM 9.14 Binding Assay: ERα: The ability of compounds to bind to isolated Estrogen Recept... -
Estrogen receptor IC50 = 0.72 nM 9.14 ERalpha Binding Assay: The ability of compounds to bind to isolated Estrogen Rec... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4300.0 nM 5.37 hERG Binding Assay: hERG (human ether a go go-related gene) potassium channels a... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4300.0 nM 5.37 Binding Assay : hERG: The purpose of the hERG binding assay is to evaluate the e... -
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 4300.0 nM 5.37 hERG Binding Assa: hERG (human ether a go go-related gene) potassium channels ar... -

Data from ChEMBL 36 via Core Engine