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Compound Detail

CHEMBL5281056

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c1ccc2c(c1)[nH]c1cnc3c4ccncc4[nH]c3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5281056
Phase Preclinical
Structure Type MOL
InChI Key RZXWKGHDRQNABH-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
3.75
ALogP
2
HBA
2
HBD
57.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10N4
MW 258.28
Aromatic Rings 5
Heavy Atoms 20
NP-Likeness 0.15

Activity Summary

IC50 4 meas. best 8.52
Ki 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 IC50 8.52 8.52 3.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 8.52 8.52 3.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 IC50 7.62 7.62 24.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.62 7.62 24.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 IC50 7.51 7.51 31.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 7.51 7.51 31.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 IC50 6.62 6.62 240.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-1 IC50 = 3.0 nM 8.52 Inhibition of GABAA alpha1 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 3.0 nM 8.52 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 IC50 = 24.0 nM 7.62 Inhibition of GABAA alpha2 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 24.0 nM 7.62 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 IC50 = 31.0 nM 7.51 Inhibition of GABAA alpha3 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 31.0 nM 7.51 Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 IC50 = 240.0 nM 6.62 Inhibition of GABAA alpha5 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 240.0 nM 6.62 Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibiti... 33528252

Literature References

PubMed DOI Target Context # Activities
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-1 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-2 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-3 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-5 2
33528252 10.1021/acs.jmedchem.0c01887 Gamma-aminobutyric acid receptor subunit alpha-6 2

Data from ChEMBL 36 via Core Engine