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

CHEMBL1939498

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
CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1[125I])c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939498
Phase Preclinical
Structure Type MOL
InChI Key NVMKECIXYGQWGJ-XJDUUOHVSA-N
Parent Compound CHEMBL1939497
Active Moiety CHEMBL1939497
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

502.3
MW (Da)
5.27
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.58
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3IN2O
MW 500.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

Kd 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent glycine transporter 1
CHEMBL4556
 Kd 8.8 8.8 1.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent glycine transporter 1 Kd = 1.58 nM 8.8 Binding affinity to GlyT1 in rat cortical brain homogenate after 60 mins by gamm... 21975065

Literature References

PubMed DOI Target Context # Activities
21975065 10.1016/j.bmc.2011.09.010 Sodium- and chloride-dependent glycine transporter 1 75
21975065 10.1016/j.bmc.2011.09.010 Mus musculus 48
21975065 10.1016/j.bmc.2011.09.010 Brain 9
21975065 10.1016/j.bmc.2011.09.010 Blood 6
21975065 10.1016/j.bmc.2011.09.010 Liver 6
21975065 10.1016/j.bmc.2011.09.010 Kidney 6
21975065 10.1016/j.bmc.2011.09.010 Intestine 6
21975065 10.1016/j.bmc.2011.09.010 Spleen 6
21975065 10.1016/j.bmc.2011.09.010 Lung 6
21975065 10.1016/j.bmc.2011.09.010 Stomach 6
21975065 10.1016/j.bmc.2011.09.010 Pancreas 6
21975065 10.1016/j.bmc.2011.09.010 Heart 6
21975065 10.1016/j.bmc.2011.09.010 Nucleic Acid 6
21975065 10.1016/j.bmc.2011.09.010 No relevant target 1

Data from ChEMBL 36 via Core Engine