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Compound Detail

CHEMBL1939497

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CN1CCCC[C@H]1[C@@H](NC(=O)c1cccc(C(F)(F)F)c1I)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1939497
Phase Preclinical
Structure Type MOL
InChI Key NVMKECIXYGQWGJ-HKUYNNGSSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
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 502.32
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

IC50 1 meas. best 8.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent glycine transporter 1
CHEMBL2337
 IC50 8.63 8.63 2.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent glycine transporter 1 IC50 = 2.35 nM 8.63 Inhibition of GlyT1 in human JAR cells assessed as inhibition of [3H]glycine upt... 21975065

Literature References

PubMed DOI Target Context # Activities
21975065 10.1016/j.bmc.2011.09.010 Sodium- and chloride-dependent glycine transporter 1 2

Data from ChEMBL 36 via Core Engine