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Compound Detail

CHEMBL336377

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CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(Br)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL336377
Phase Preclinical
Structure Type MOL
InChI Key NUXNKKUXSDGYTN-ZDUSSCGKSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

390.2
MW (Da)
3.10
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H16BrN3O3
MW 390.24
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.61

Activity Summary

Ki 15 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.0 9.0 1.0 3
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.82 7.82 15.0 3
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.54 7.54 29.0 3
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.34 7.34 46.0 3
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.31 7.31 49.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.0 nM 9.0 Binding affinity for Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 9767648
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.0 nM 9.0 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.0 nM 9.0 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 15.0 nM 7.82 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 15.0 nM 7.82 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 15.0 nM 7.82 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 29.0 nM 7.54 Binding affinity tested against alpha-2-beta-3-gamma-2 GABAA/BzR receptor subtyp... 9767648
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 29.0 nM 7.54 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 29.0 nM 7.54 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 46.0 nM 7.34 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 46.0 nM 7.34 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 46.0 nM 7.34 Displacement of [3H]-Ro 15-4513 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 49.0 nM 7.31 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 49.0 nM 7.31 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 49.0 nM 7.31 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -

Literature References

PubMed DOI Target Context # Activities
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-1/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-2/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-3/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-5/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 GABA-A receptor; alpha-6/beta-3/gamma-2 1
- 10.1007/s00044-004-0033-7 Unchecked 1
10633039 10.1021/jm990341r Unchecked 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/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-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-6/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-5/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-3/beta-3/gamma-2 1
9767648 10.1021/jm980317y GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine