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Compound Detail

CHEMBL366947

BRETAZENIL
🧪 Phase II
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🧪 Phase II
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1c(Br)cccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366947
Name BRETAZENIL
Phase Phase II
Structure Type MOL
InChI Key LWUDDYHYYNNIQI-ZDUSSCGKSA-N

Known Names

Bretazenil RO 16-6028/000 RO-166028000 RO-F61816-6028/000
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
4
Known Names

Molecular Properties

418.3
MW (Da)
3.88
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -azenil
USAN Year 1990

Extended Properties

Molecular Formula C19H20BrN3O3
MW 418.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.48

Activity Summary

Ki 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.7 9.7 0.2 1
Unchecked
CHEMBL612545
 Ki 9.52 9.52 0.3 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.46 9.46 0.3 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.3 9.3 0.5 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.19 9.19 0.6 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.9 7.9 12.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.2 nM 9.7 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
Unchecked Ki = 0.3 nM 9.52 Displacement of [3F]FMZ from Wistar rat cerebellum GABAA receptor by competitive... 23265897
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.35 nM 9.46 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 0.5 nM 9.3 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.64 nM 9.19 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 12.7 nM 7.9 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 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
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
23265897 10.1016/j.bmcl.2012.11.066 Unchecked 1
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine