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Compound Detail

CHEMBL339163

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C#Cc1ccc2c(c1)C(=O)N1CCC[C@H]1c1c(C(=O)OCC)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL339163
Phase Preclinical
Structure Type MOL
InChI Key AGSFVTKORUUQJP-HNNXBMFYSA-N
5
Targets
15
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.32
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.62
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 C19H17N3O3
MW 335.36
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.77

Activity Summary

Ki 15 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.89 8.89 1.3 3
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.57 7.57 27.0 3
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.36 7.36 44.0 3
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.23 7.23 59.0 3
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.9 6.9 125.0 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 = 1.3 nM 8.89 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 = 1.3 nM 8.89 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.3 nM 8.89 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 27.0 nM 7.57 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 27.0 nM 7.57 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 27.0 nM 7.57 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 44.0 nM 7.36 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 = 44.0 nM 7.36 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 44.0 nM 7.36 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 59.0 nM 7.23 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 59.0 nM 7.23 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 59.0 nM 7.23 Displacement of [3H]-Ro 15-1788 from Homo sapiens (human) recombinant GABAA alph... -
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 126.0 nM 6.9 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 126.0 nM 6.9 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 125.0 nM 6.9 Displacement of [3H]-Ro 15-4513 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