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Compound Detail

CHEMBL13662

CI-218872
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Cc1nnc2ccc(-c3cccc(C(F)(F)F)c3)nn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL13662
Name CI-218872
Phase Preclinical
Structure Type MOL
InChI Key GUOQUXNJZHGPQF-UHFFFAOYSA-N
9
Targets
31
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

278.2
MW (Da)
3.12
ALogP
4
HBA
0
HBD
43.1
PSA (Ų)
0.69
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 C13H9F3N4
MW 278.24
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.54

Activity Summary

Ki 30 meas. best 7.24
IC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.24 7.228 57.0 5
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 6.97 6.97 108.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.94 6.94 116.0 1
Unchecked
CHEMBL612545
 Ki 6.8 6.4167 160.0 3
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 6.7 6.7 198.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.34 6.268 460.0 5
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111365
 Ki 6.21 5.7275 620.0 4
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 6.14 5.794 720.0 5
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 6.07 5.958 850.0 5
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111343
 Ki 5.79 5.79 1620.0 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 = 57.0 nM 7.24 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 57.0 nM 7.24 Binding affinity for human GABA-A receptor alpha-4-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 57.0 nM 7.24 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 57.0 nM 7.24 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-1-beta-3-ga... 20888240
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 66.0 nM 7.18 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 108.0 nM 6.97 Binding affinity for rat GABA-A receptor alpha-1-beta-2-gamma-2 subunits express... 7799410
GABA-A receptor; anion channel IC50 = 116.0 nM 6.94 In vitro for inhibition of [3H]diazepam towards Benzodiazepine receptor from rat 6113284
Unchecked Ki = 160.0 nM 6.8 Binding affinity to rat chimeric GABA-A receptor C6, alpha1-alpha6 chimeric subu... 7799410
GABA-A receptor; anion channel Ki = 198.0 nM 6.7 In vitro binding affinity against benzodiazepine receptor using [3H]diazepam as ... 2993620
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 460.0 nM 6.34 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
Unchecked Ki = 490.0 nM 6.31 Binding affinity for rat GABA-A receptor alpha-5--beta-2-gamma-2 subunits expres... 7799410
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 561.0 nM 6.25 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 560.0 nM 6.25 Binding affinity for human GABA-A receptor alpha-5-beta-3-gamma-2 subunits in L(... 15027873
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 561.0 nM 6.25 Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... 9651158
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 561.0 nM 6.25 Displacement of [3H]flunitrazepam from human recombinant GABAA alpha-5-beta-3-ga... 20888240
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 620.0 nM 6.21 Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly)beta2gamma2... 7799410
Unchecked Ki = 720.0 nM 6.14 Binding affinity for mutant rat GABA-A receptor alpha-4-(his)-beta-2-gamma-2 sub... 7799410
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 720.0 nM 6.14 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid... 15743180
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 780.0 nM 6.11 Binding affinity for mutant rat GABA-A receptor alpha-6-(his,thr,gly,val)beta2ga... 7799410
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 850.0 nM 6.07 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180

Literature References

PubMed DOI Target Context # Activities
6113284 10.1021/jm00137a020 Rattus norvegicus 10
7799410 10.1021/jm00052a019 GABA A receptor alpha-6/beta-2/gamma-2 5
- 10.6019/CHEMBL5303304 U2OS 5
- 10.6019/CHEMBL5303304 HEK-293T 5
7799410 10.1021/jm00052a019 Unchecked 4
- 10.6019/CHEMBL5303304 Fibroblast 4
2836588 10.1021/jm00401a010 Mus musculus 3
2993620 10.1021/jm00147a034 GABA-A receptor; anion channel 2
6113284 10.1021/jm00137a020 GABA-A receptor; anion channel 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
7799410 10.1021/jm00052a019 GABA-A receptor; alpha-1/beta-2/gamma-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
15027873 10.1021/jm031020p GABA-A receptor; alpha-1/beta-3/gamma-2 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-5/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-3/beta-3/gamma-2 1
15027873 10.1021/jm031020p GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine