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Compound Detail

CHEMBL20042

CGS-9896
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O=C1C2C=Nc3ccccc3C2=NN1c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL20042
Name CGS-9896
Phase Preclinical
Structure Type MOL
InChI Key XJMIBNLJFYSGAR-UHFFFAOYSA-N
6
Targets
19
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

295.7
MW (Da)
3.42
ALogP
3
HBA
0
HBD
45.0
PSA (Ų)
0.79
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 C16H10ClN3O
MW 295.73
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.83

Activity Summary

IC50 12 meas. best 9.25
Ki 5 meas. best 9.46
Kd 2 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Kd 9.52 9.52 0.3 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 9.46 9.064 0.3 5
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 9.25 9.2243 0.6 7
GABA-A receptor; anion channel
CHEMBL2093872
 IC50 9.22 9.22 0.6 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 IC50 8.94 7.58 1.1 2
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 IC50 8.4 8.4 4.0 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Kd 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-1 Kd = 0.3 nM 9.52 Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor 18537233
GABA-A receptor; anion channel Ki = 0.35 nM 9.46 Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat bra... 1975276
GABA-A receptor; anion channel IC50 = 0.56 nM 9.25 Partial agonistic activity against specific binding of [3H]-Ro-15-1788 to GABA-A... 8388472
GABA-A receptor; anion channel IC50 = 0.5998 nM 9.22 Binding affinity for rat benzodiazepine receptor inverse agonist site 8667357
GABA-A receptor; anion channel IC50 = 0.6 nM 9.22 Effect on [3H]flunitrazepam binding to Benzodiazepine receptor 1674542
GABA-A receptor; anion channel IC50 = 0.6 nM 9.22 In vitro inhibition of binding to GABA-A central benzodiazepine-receptor of rat ... 6121916
GABA-A receptor; anion channel IC50 = 0.5998 nM 9.22 Binding affinity towards benzodiazepine receptor inverse agonist site by the dis... 8411009
GABA-A receptor; anion channel IC50 = 0.6 nM 9.22 Concentration to inhibit [3H]flunitrazepam binding to rat cerebral cortical memb... 1310121
GABA-A receptor; anion channel IC50 = 0.6026 nM 9.22 Inhibition on Benzodiazepine receptor 9435905
GABA-A receptor; anion channel IC50 = 0.6 nM 9.22 In vitro inhibition of 3[H]Diazepam binding to Benzodiazepine receptor from rat ... 2167977
GABA-A receptor; anion channel Ki = 0.83 nM 9.08 Binding affinity against benzodiazepine (BZ) receptor by displacing [3H]diazepam... 2842502
GABA-A receptor; anion channel Ki = 0.83 nM 9.08 Displacement of [3H]diazepam from rat cerebral cortex benzodiazepine receptor 8709114
GABA-A receptor; anion channel Ki = 0.83 nM 9.08 Displacing potential to [3H]diazepam binding to benzodiazepine receptor in Wista... 2542554
Gamma-aminobutyric acid receptor subunit alpha-1 IC50 = 1.0 nM 9.0 Displacement of [3H]flumazenil from GABAA receptor subunit alpha-1 expressed in ... 21277199
Unchecked IC50 = 1.148 nM 8.94 Displacement of [3H]diazepam from GABAA/BzR in rat brain membrane 17964693
GABA-A receptor; anion channel Ki = 2.4 nM 8.62 Binding affinity to Wistar rat benzodiazepine receptor 16539371
Gamma-aminobutyric acid receptor subunit alpha-2 IC50 = 4.0 nM 8.4 Displacement of [3H]flumazenil from GABAA receptor subunit alpha-2 expressed in ... 21277199
Gamma-aminobutyric acid receptor subunit alpha-5 Kd = 40.0 nM 7.4 Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor 18537233
Unchecked IC50 = 600.0 nM 6.22 Displacement of 3[H]Flunitrazepam from GABA-A central benzodiazepine receptor of... 2821257

Literature References

PubMed DOI Target Context # Activities
6121916 10.1021/jm00346a002 Rattus norvegicus 12
16539371 10.1021/jm0509400 Rattus norvegicus 4
1680197 10.1021/jm00113a032 Rattus norvegicus 4
16539371 10.1021/jm0509400 Mus musculus 2
21277199 10.1016/j.bmcl.2010.12.107 Gamma-aminobutyric acid receptor subunit alpha-1 2
1975276 10.1021/jm00171a046 Mus musculus 2
6121916 10.1021/jm00346a002 GABA-A receptor; anion channel 2
21277199 10.1016/j.bmcl.2010.12.107 Gamma-aminobutyric acid receptor subunit alpha-2 2
8388472 10.1021/jm00063a017 GABA-A receptor; anion channel 2
8709114 10.1021/jm9600609 Mus musculus 1
1310121 10.1021/jm00080a024 GABA-A receptor; anion channel 1
2842502 10.1021/jm00117a012 Mus musculus 1
2842502 10.1021/jm00117a012 GABA-A receptor; anion channel 1
2821257 10.1021/jm00393a009 Unchecked 1
8667357 10.1021/jm950589q GABA-A receptor; anion channel 1
8709114 10.1021/jm9600609 GABA-A receptor; anion channel 1
1975276 10.1021/jm00171a046 Rattus norvegicus 1
1975276 10.1021/jm00171a046 GABA-A receptor; anion channel 1
2542554 10.1021/jm00126a012 Mus musculus 1
2542554 10.1021/jm00126a012 GABA-A receptor; anion channel 1

Data from ChEMBL 36 via Core Engine