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Compound Detail

CHEMBL4070615

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C[C@H]1[C@H]2C(=O)N(C)c3ccncc3[C@H]2CN1S(=O)(=O)c1ccc2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070615
Phase Preclinical
Structure Type MOL
InChI Key MXNQASHPCAMJHG-UCMVZMLTSA-N
4
Targets
6
Activities
2
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
1.58
ALogP
6
HBA
0
HBD
89.0
PSA (Ų)
0.76
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 C19H19N3O5S
MW 401.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.60

Activity Summary

EC50 5 meas. best 7.8
Kd 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor subunit alpha-3
CHEMBL1075092
 Kd 7.96 7.96 11.0 1
Glycine receptor (alpha-1/beta)
CHEMBL2363052
 EC50 7.8 7.8 16.0 1
Glycine receptor subunit alpha-1
CHEMBL5845
 EC50 7.5 7.5 32.0 1
Glycine receptor subunit alpha-3
CHEMBL1075092
 EC50 7.3 7.3 50.0 2
Glycine receptor alpha-3/beta
CHEMBL4106144
 EC50 7.18 7.18 66.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 254.0 mL.min-1.g-1 Mus musculus
CL 83.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor subunit alpha-3 Kd = 11.0 nM 7.96 Binding affinity to human glycine alpha3 receptor expressed in HEK293T cells by ... 28001399
Glycine receptor (alpha-1/beta) EC50 = 16.0 nM 7.8 Positive allosteric modulation of human glycine alpha1beta receptor expressed in... 28606760
Glycine receptor subunit alpha-1 EC50 = 32.0 nM 7.5 Positive allosteric modulation of human glycine alpha1 receptor expressed in HEK... 28606760
Glycine receptor subunit alpha-3 EC50 = 50.0 nM 7.3 Positive allosteric modulation of human glycine alpha3 receptor expressed in HEK... 28001399
Glycine receptor subunit alpha-3 EC50 = 50.0 nM 7.3 Positive allosteric modulation of human glycine alpha3 receptor expressed in HEK... 28606760
Glycine receptor alpha-3/beta EC50 = 66.0 nM 7.18 Positive allosteric modulation of human glycine alpha3beta receptor expressed in... 28606760

Literature References

PubMed DOI Target Context # Activities
28001399 10.1021/acs.jmedchem.6b01496 Liver 2
28001399 10.1021/acs.jmedchem.6b01496 ADMET 2
28001399 10.1021/acs.jmedchem.6b01496 Glycine receptor subunit alpha-3 2
28606760 10.1016/j.bmcl.2017.04.073 Glycine receptor alpha-3/beta 2
28606760 10.1016/j.bmcl.2017.04.073 Neuronal acetylcholine receptor; alpha4/beta2 2
28606760 10.1016/j.bmcl.2017.04.073 5-hydroxytryptamine receptor 3A 2
28606760 10.1016/j.bmcl.2017.04.073 Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 2
28001399 10.1021/acs.jmedchem.6b01496 Glycine receptor alpha-3/beta 1
28606760 10.1016/j.bmcl.2017.04.073 Glycine receptor subunit alpha-1 1
28606760 10.1016/j.bmcl.2017.04.073 Glycine receptor (alpha-1/beta) 1
28606760 10.1016/j.bmcl.2017.04.073 Glycine receptor subunit alpha-3 1
28606760 10.1016/j.bmcl.2017.04.073 Gamma-aminobutyric acid receptor subunit alpha-1/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine