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Compound Detail

CHEMBL4526098

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NC1=NC(CC(=O)O)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526098
Phase Preclinical
Structure Type MOL
InChI Key FJESSDHMDUSARB-UHFFFAOYSA-N
9
Targets
20
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

143.2
MW (Da)
-1.25
ALogP
4
HBA
3
HBD
87.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C5H9N3O2
MW 143.15
Aromatic Rings 0
Heavy Atoms 10
NP-Likeness 1.75

Activity Summary

EC50 10 meas. best 5.81
IC50 8 meas. best 5.52
Ki 2 meas. best 6.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.37 6.36 426.6 2
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
CHEMBL4523641
 EC50 5.81 5.805 1548.8 2
Sodium- and chloride-dependent betaine transporter
CHEMBL3715
 IC50 5.52 5.51 3000.0 2
Gamma-aminobutyric acid receptor subunit rho-1
CHEMBL3561
 EC50 5.42 5.415 3800.0 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 EC50 4.96 4.955 11000.0 2
Unchecked
CHEMBL612545
 EC50 4.94 4.93 11481.5 2
Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2
CHEMBL4523640
 EC50 4.85 4.85 14000.0 2
Sodium- and chloride-dependent GABA transporter 3
CHEMBL5208
 IC50 4.4 4.38 39810.7 2
Sodium- and chloride-dependent GABA transporter 1
CHEMBL1903
 IC50 4.01 4.005 96900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 426.58 nM 6.37 Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... 31117514
GABA-A receptor; anion channel Ki = 450.0 nM 6.35 Displacement of [3H]muscimol from GABA(A) receptor in Sprague-Dawley rat cortica... 31117514
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 = 1548.82 nM 5.81 Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... 31117514
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 EC50 = 1600.0 nM 5.8 Agonist activity at recombinant human GABA-A alpha5beta2gamma2S receptor transie... 31117514
Sodium- and chloride-dependent betaine transporter IC50 = 3000.0 nM 5.52 Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in ... 31117514
Sodium- and chloride-dependent betaine transporter IC50 = 3162.28 nM 5.5 Inhibition of human BGT1 expressed in Flp-In CHO cells assessed as reduction in ... 31117514
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 3800.0 nM 5.42 Agonist activity at recombinant human GABA-A rho-1 receptor transiently expresse... 31117514
Gamma-aminobutyric acid receptor subunit rho-1 EC50 = 3890.45 nM 5.41 Agonist activity at recombinant human GABA-A rho-1 receptor transiently expresse... 31117514
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 11000.0 nM 4.96 Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transie... 31117514
GABA-A receptor; alpha-1/beta-2/gamma-2 EC50 = 11220.18 nM 4.95 Agonist activity at recombinant human GABA-A alpha1beta2gamma2S receptor transie... 31117514
Unchecked EC50 = 11481.54 nM 4.94 Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... 31117514
Unchecked EC50 = 12000.0 nM 4.92 Agonist activity at recombinant human GABA-A alpha3beta2gamma2S receptor transie... 31117514
Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 EC50 = 14000.0 nM 4.85 Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transie... 31117514
Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 EC50 = 14125.38 nM 4.85 Agonist activity at recombinant human GABA-A alpha4beta2gamma2S receptor transie... 31117514
Sodium- and chloride-dependent GABA transporter 3 IC50 = 39810.72 nM 4.4 Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in ... 31117514
Sodium- and chloride-dependent GABA transporter 3 IC50 = 43700.0 nM 4.36 Inhibition of human GAT3 expressed in Flp-In CHO cells assessed as reduction in ... 31117514
Sodium- and chloride-dependent GABA transporter 1 IC50 = 96900.0 nM 4.01 Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in ... 31117514
Sodium- and chloride-dependent GABA transporter 1 IC50 = 100000.0 nM 4.0 Inhibition of human GAT1 expressed in Flp-In CHO cells assessed as reduction in ... 31117514

Literature References

PubMed DOI Target Context # Activities
31117514 10.1021/acs.jmedchem.9b00026 Unchecked 6
31117514 10.1021/acs.jmedchem.9b00026 Gamma-aminobutyric acid receptor subunit rho-1 3
31117514 10.1021/acs.jmedchem.9b00026 Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 3
31117514 10.1021/acs.jmedchem.9b00026 Gamma-aminobutyric acid receptor subunit alpha-4/beta-2/gamma-2 3
31117514 10.1021/acs.jmedchem.9b00026 GABA-A receptor; alpha-1/beta-2/gamma-2 3
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent GABA transporter 1 3
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent GABA transporter 2 3
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent GABA transporter 3 3
31117514 10.1021/acs.jmedchem.9b00026 Sodium- and chloride-dependent betaine transporter 3
31117514 10.1021/acs.jmedchem.9b00026 GABA-A receptor; anion channel 2
31117514 10.1021/acs.jmedchem.9b00026 No relevant target 1

Data from ChEMBL 36 via Core Engine