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Compound Detail

CHEMBL2008708

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c1ccc2c(c1)[nH]c1cnc3c4cccnc4[nH]c3c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2008708
Phase Preclinical
Structure Type MOL
InChI Key YVTIEXKHDRKBSM-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

Molecule Type Small molecule
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 -0.11

Activity Summary

IC50 4 meas. best 8.7
Ki 4 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 IC50 8.7 8.7 2.0 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 8.7 8.7 2.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 IC50 7.92 7.92 12.0 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 7.92 7.92 12.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 IC50 7.8 7.8 16.0 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 7.8 7.8 16.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 IC50 6.7 6.7 200.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 6.7 6.7 200.0 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 = 2.0 nM 8.7 Inhibition of GABAA alpha1 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 2.0 nM 8.7 Binding affinity to human recombinant GABAA alpha1 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 IC50 = 12.0 nM 7.92 Inhibition of GABAA alpha2 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 12.0 nM 7.92 Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 IC50 = 16.0 nM 7.8 Inhibition of GABAA alpha3 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 16.0 nM 7.8 Binding affinity to human recombinant GABAA alpha3 receptor assessed as inhibiti... 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 IC50 = 200.0 nM 6.7 Inhibition of GABAA alpha5 receptor (unknown origin) 33528252
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 200.0 nM 6.7 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