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Compound Detail

CHEMBL1649974

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CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1649974
Phase Preclinical
Structure Type MOL
InChI Key ZQUPMAQZJIGBHA-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
5.30
ALogP
3
HBA
0
HBD
30.7
PSA (Ų)
0.50
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18FN3
MW 343.41
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sodium- and chloride-dependent glycine transporter 1
CHEMBL4556
 IC50 6.66 6.66 220.0 3
Sodium- and chloride-dependent glycine transporter 2
CHEMBL3195
 IC50 6.64 6.64 230.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sodium- and chloride-dependent glycine transporter 1 IC50 = 220.0 nM 6.66 Inhibition of [3H]glycine uptake at GlyT1 in rat C6 cells 21141920
Sodium- and chloride-dependent glycine transporter 1 IC50 = 220.0 nM 6.66 Displacement of [3H]glycine from rat GlyT1 expressed in rat C6 cells after 30 mi... 22177408
Sodium- and chloride-dependent glycine transporter 1 IC50 = 220.0 nM 6.66 Displacement of [3H]glycine from GlyT1 in rat C6 glioma cells incubated for 30 m... 23837744
Sodium- and chloride-dependent glycine transporter 2 IC50 = 230.0 nM 6.64 Inhibition of [3H]glycine uptake at GlyT2 in rat C6 cells 21141920
Sodium- and chloride-dependent glycine transporter 2 IC50 = 230.0 nM 6.64 Displacement of [3H]glycine from Wistar rat brain GlyT2 after 10 mins by scintil... 22177408
Sodium- and chloride-dependent glycine transporter 2 IC50 = 230.0 nM 6.64 Displacement of [3H]glycine from GlyT2 in Wistar rat brainstem cells after 10 mi... 23837744

Literature References

PubMed DOI Target Context # Activities
21141920 10.1021/jm101031u ADMET 2
22177408 10.1016/j.bmc.2011.11.038 No relevant target 2
21141920 10.1021/jm101031u Sodium- and chloride-dependent glycine transporter 1 1
21141920 10.1021/jm101031u Sodium- and chloride-dependent glycine transporter 2 1
21141920 10.1021/jm101031u Unchecked 1
22177408 10.1016/j.bmc.2011.11.038 Sodium- and chloride-dependent glycine transporter 1 1
22177408 10.1016/j.bmc.2011.11.038 Sodium- and chloride-dependent glycine transporter 2 1
22177408 10.1016/j.bmc.2011.11.038 Unchecked 1
22177408 10.1016/j.bmc.2011.11.038 Mus musculus 1
23837744 10.1021/jm400383w Unchecked 1
23837744 10.1021/jm400383w Sodium- and chloride-dependent glycine transporter 2 1
23837744 10.1021/jm400383w Sodium- and chloride-dependent glycine transporter 1 1
23837744 10.1021/jm400383w No relevant target 1

Data from ChEMBL 36 via Core Engine