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Compound Detail

CHEMBL4074873

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CN1C(=O)[C@@H]2CN(S(=O)(=O)c3ccc4occc4c3)C[C@@H]2c2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074873
Phase Preclinical
Structure Type MOL
InChI Key QODWZTUPLVMSQR-HZPDHXFCSA-N
6
Targets
12
Activities
2
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.21
ALogP
5
HBA
0
HBD
83.7
PSA (Ų)
0.68
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 C19H17N3O4S
MW 383.43
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.70

Activity Summary

EC50 11 meas. best 6.77
Kd 1 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycine receptor (alpha-1/beta)
CHEMBL2363052
 EC50 6.77 6.77 171.0 2
Glycine receptor subunit alpha-3
CHEMBL1075092
 Kd 6.72 6.72 190.0 1
Glycine receptor subunit alpha-1
CHEMBL4295860
 EC50 6.57 6.57 268.0 1
Glycine receptor subunit alpha-1
CHEMBL5845
 EC50 6.49 6.49 327.0 2
Glycine receptor alpha-3/beta
CHEMBL4106144
 EC50 6.48 6.48 330.0 2
Glycine receptor subunit alpha-3
CHEMBL1075092
 EC50 6.35 6.3433 450.0 3
Glycine receptor subunit alpha-3
CHEMBL4295912
 EC50 6.31 6.31 490.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 188.0 mL.min-1.g-1 Mus musculus
F 100.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycine receptor (alpha-1/beta) EC50 = 171.0 nM 6.77 Positive allosteric modulation of human glycine alpha1beta receptor expressed in... 28606760
Glycine receptor (alpha-1/beta) EC50 = 171.0 nM 6.77 Positive allosteric modulation of human GlyRalpha1beta expressed in HEK293 cells... 28876062
Glycine receptor subunit alpha-3 Kd = 190.0 nM 6.72 Binding affinity to human glycine alpha3 receptor expressed in HEK293T cells by ... 28001399
Glycine receptor subunit alpha-1 EC50 = 268.0 nM 6.57 Positive allosteric modulation of mouse GlyRalpha1 expressed in HEK293 cells ass... 28876062
Glycine receptor subunit alpha-1 EC50 = 327.0 nM 6.49 Positive allosteric modulation of human glycine alpha1 receptor expressed in HEK... 28606760
Glycine receptor subunit alpha-1 EC50 = 327.0 nM 6.49 Positive allosteric modulation of human GlyRalpha1 expressed in HEK293 cells ass... 28876062
Glycine receptor alpha-3/beta EC50 = 330.0 nM 6.48 Positive allosteric modulation of human glycine alpha3beta receptor expressed in... 28606760
Glycine receptor alpha-3/beta EC50 = 330.0 nM 6.48 Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293 cells... 28876062
Glycine receptor subunit alpha-3 EC50 = 450.0 nM 6.35 Positive allosteric modulation of human glycine alpha3 receptor expressed in HEK... 28001399
Glycine receptor subunit alpha-3 EC50 = 454.0 nM 6.34 Positive allosteric modulation of human glycine alpha3 receptor expressed in HEK... 28606760
Glycine receptor subunit alpha-3 EC50 = 454.0 nM 6.34 Positive allosteric modulation of human GlyRalpha3 expressed in HEK293 cells ass... 28876062
Glycine receptor subunit alpha-3 EC50 = 490.0 nM 6.31 Positive allosteric modulation of mouse GlyRalpha3 expressed in HEK293 cells ass... 28876062

Literature References

PubMed DOI Target Context # Activities
28876062 10.1021/acs.jmedchem.7b00956 Glycine receptor subunit alpha-1 4
28876062 10.1021/acs.jmedchem.7b00956 Glycine receptor subunit alpha-3 4
28001399 10.1021/acs.jmedchem.6b01496 ADMET 3
28001399 10.1021/acs.jmedchem.6b01496 Unchecked 2
28001399 10.1021/acs.jmedchem.6b01496 Mus musculus 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
28876062 10.1021/acs.jmedchem.7b00956 Glycine receptor (alpha-1/beta) 2
28876062 10.1021/acs.jmedchem.7b00956 Glycine receptor alpha-3/beta 2
28001399 10.1021/acs.jmedchem.6b01496 Glycine receptor alpha-3/beta 1
28001399 10.1021/acs.jmedchem.6b01496 Liver 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

Data from ChEMBL 36 via Core Engine