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Compound Detail

CHEMBL4083687

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CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)OCO4)C[C@@H]2c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4083687
Phase Preclinical
Structure Type MOL
InChI Key FQODOKMLFCFEMH-HUUCEWRRSA-N
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
1.80
ALogP
5
HBA
0
HBD
76.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18N2O5S
MW 386.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.71

Activity Summary

EC50 2 meas. best 6.52
Kd 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor subunit alpha-3
CHEMBL1075092
 Kd 7.16 7.16 70.0 1
Glycine receptor (alpha-1/beta)
CHEMBL2363052
 EC50 6.52 6.52 300.0 1
Glycine receptor alpha-3/beta
CHEMBL4106144
 EC50 6.43 6.43 370.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1420.0 mL.min-1.g-1 Mus musculus
CL 1420.0 mL.min-1.g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor subunit alpha-3 Kd = 70.0 nM 7.16 Binding affinity to human GlyRalpha3cryst by SPR method 28575722
Glycine receptor (alpha-1/beta) EC50 = 300.0 nM 6.52 Positive allosteric modulation of human GlyRalpha1beta assessed as increase in g... 28575722
Glycine receptor alpha-3/beta EC50 = 370.0 nM 6.43 Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cell... 28575722

Literature References

PubMed DOI Target Context # Activities
28001399 10.1021/acs.jmedchem.6b01496 Liver 4
28575722 10.1016/j.ejmech.2017.05.036 ADMET 4
28001399 10.1021/acs.jmedchem.6b01496 ADMET 3
28575722 10.1016/j.ejmech.2017.05.036 Glycine receptor alpha-3/beta 2
28575722 10.1016/j.ejmech.2017.05.036 Glycine receptor (alpha-1/beta) 2
28001399 10.1021/acs.jmedchem.6b01496 Glycine receptor alpha-3/beta 1
28001399 10.1021/acs.jmedchem.6b01496 Plasma 1
28575722 10.1016/j.ejmech.2017.05.036 No relevant target 1
28575722 10.1016/j.ejmech.2017.05.036 Glycine receptor subunit alpha-3 1

Data from ChEMBL 36 via Core Engine