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Compound Detail

CHEMBL475562

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N[C@@H](COC(c1cccc(F)c1)c1ccccc1OCc1ccccc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL475562
Phase Preclinical
Structure Type MOL
InChI Key ADUSZEGHFWRTQS-AIBWNMTMSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
3.92
ALogP
4
HBA
2
HBD
81.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22FNO4
MW 395.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.54

Activity Summary

IC50 5 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galanin receptor type 2
CHEMBL5577
 IC50 7.68 7.68 21.1 1
Sodium- and chloride-dependent glycine transporter 2
CHEMBL3060
 IC50 7.58 7.1933 26.0 3
Sodium- and chloride-dependent glycine transporter 1
CHEMBL2337
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galanin receptor type 2 IC50 = 21.1 nM 7.68 Inhibition of [3H]glycine uptake at rat glycine transporter 2 expressed in afric... 19013063
Sodium- and chloride-dependent glycine transporter 2 IC50 = 26.0 nM 7.58 Inhibition of human GlyT2 expressed in porcine aorta epithelial cells assessed a... 31223446
Sodium- and chloride-dependent glycine transporter 2 IC50 = 100.0 nM 7.0 Inhibition of human GlyT-2 expressed in HEK293 cells assessed as reduction in [3... 28876062
Sodium- and chloride-dependent glycine transporter 2 IC50 = 100.0 nM 7.0 Inhibition of full length human GlyT2 expressed in FreeStyle 293-F suspension ce... 30714733
Sodium- and chloride-dependent glycine transporter 1 IC50 = 4000.0 nM 5.4 Inhibition of human GlyT-1 expressed in HEK293 cells assessed as reduction in [3... 28876062

Literature References

PubMed DOI Target Context # Activities
28876062 10.1021/acs.jmedchem.7b00956 Rattus norvegicus 4
19013063 10.1016/j.bmcl.2008.10.104 T98G 1
19013063 10.1016/j.bmcl.2008.10.104 Galanin receptor type 1 1
19013063 10.1016/j.bmcl.2008.10.104 Galanin receptor type 2 1
28876062 10.1021/acs.jmedchem.7b00956 Sodium- and chloride-dependent glycine transporter 2 1
28876062 10.1021/acs.jmedchem.7b00956 Sodium- and chloride-dependent glycine transporter 1 1
28876062 10.1021/acs.jmedchem.7b00956 Unchecked 1
28876062 10.1021/acs.jmedchem.7b00956 ADMET 1
31223446 10.1021/acsmedchemlett.9b00003 Sodium- and chloride-dependent glycine transporter 2 1
30714733 10.1021/acs.jmedchem.8b01775 Sodium- and chloride-dependent glycine transporter 2 1

Data from ChEMBL 36 via Core Engine