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Compound Detail

CHEMBL19732

CGS-8216
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O=C1C2C=Nc3ccccc3C2=NN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL19732
Name CGS-8216
Phase Preclinical
Structure Type MOL
InChI Key QUUNMICPMYIHFS-UHFFFAOYSA-N
10
Targets
26
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
2.77
ALogP
3
HBA
0
HBD
45.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N3O
MW 261.28
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.57

Activity Summary

IC50 13 meas. best 9.89
Ki 11 meas. best 10.3
Kd 2 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 10.3 10.3 0.1 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 10.1 10.1 0.1 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.92 9.92 0.1 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 9.89 9.352 0.1 10
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.89 9.3117 0.1 6
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.6 9.6 0.2 1
Unchecked
CHEMBL612545
 IC50 9.51 7.955 0.3 2
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 9.4 9.4 0.4 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Kd 8.08 8.08 8.3 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.77 7.77 17.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Kd 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.05 nM 10.3 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.08 nM 10.1 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.12 nM 9.92 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel Ki = 0.13 nM 9.89 Binding affinity against Diazepam sensitive (DS) Gamma-aminobutyric acid A recep... 7752192
GABA-A receptor; anion channel IC50 = 0.13 nM 9.89 Partial agonistic activity against specific binding of [3H]-Ro-15-1788 to GABA-A... 8388472
GABA-A receptor; anion channel Ki = 0.22 nM 9.66 Displacement of [3H]diazepam from rat cerebral cortex benzodiazepine receptor 8709114
GABA-A receptor; anion channel Ki = 0.221 nM 9.66 Displacement of [3H]-diazepam from GABA-A benzodiazepine receptor of rat cerebra... 3029371
GABA-A receptor; anion channel Ki = 0.22 nM 9.66 Displacing potential to [3H]diazepam binding to benzodiazepine receptor in Wista... 2542554
GABA-A receptor; anion channel Ki = 0.22 nM 9.66 Binding affinity against benzodiazepine (BZ) receptor by displacing [3H]diazepam... 2842502
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.25 nM 9.6 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 0.3 nM 9.52 Displacement of [3H]diazepam from GABA-A Benzodiazepine receptor of rat forebrai... 1846920
Unchecked IC50 = 0.309 nM 9.51 Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane 17964693
GABA-A receptor; anion channel IC50 = 0.4 nM 9.4 In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ... 2167977
GABA-A receptor; anion channel IC50 = 0.4 nM 9.4 Inhibition of GABA-A benzodiazepine receptor 11133077
GABA-A receptor; anion channel IC50 = 0.3981 nM 9.4 Inhibition on Benzodiazepine receptor 9435905
GABA-A receptor; anion channel IC50 = 0.4 nM 9.4 Concentration to inhibit [3H]flunitrazepam binding to rat cerebral cortical memb... 1310121
GABA-A receptor; anion channel IC50 = 0.3999 nM 9.4 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
GABA-A receptor; anion channel IC50 = 0.4 nM 9.4 In vitro inhibition of binding to GABA-A central benzodiazepine-receptor of rat ... 6121916
GABA-A receptor; anion channel IC50 = 0.3999 nM 9.4 Binding affinity for rat benzodiazepine receptor inverse agonist site 8667357
GABA-A receptor; anion channel IC50 = 0.45 nM 9.35 Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptors in rat fo... 1680197

Literature References

PubMed DOI Target Context # Activities
6121916 10.1021/jm00346a002 Rattus norvegicus 7
1846920 10.1021/jm00105a044 Rattus norvegicus 6
16539371 10.1021/jm0509400 Rattus norvegicus 6
6121916 10.1021/jm00346a002 GABA-A receptor; anion channel 4
3029371 10.1021/jm00386a002 Mus musculus 4
16539371 10.1021/jm0509400 Mus musculus 4
1846920 10.1021/jm00105a044 GABA-A receptor; anion channel 3
8388472 10.1021/jm00063a017 GABA-A receptor; anion channel 2
1680197 10.1021/jm00113a032 GABA-A receptor; anion channel 2
2842502 10.1021/jm00117a012 Mus musculus 2
16539371 10.1021/jm0509400 Cynomolgus monkey 2
8709114 10.1021/jm9600609 Mus musculus 2
16539371 10.1021/jm0509400 GABA-A receptor; anion channel 2
7752192 10.1021/jm00010a013 GABA-A receptor; anion channel 2
2542554 10.1021/jm00126a012 Mus musculus 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
8709114 10.1021/jm9600609 GABA-A receptor; anion channel 1
18537233 10.1021/jm701433b Gamma-aminobutyric acid receptor subunit alpha-5 1

Data from ChEMBL 36 via Core Engine