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Compound Detail

CHEMBL337166

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C#Cc1ccc2c(c1)C(=O)N1CC[C@H]1c1c(-c3nc(C)no3)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL337166
Phase Preclinical
Structure Type MOL
InChI Key QBWJMTOHSYOPBE-AWEZNQCLSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

331.3
MW (Da)
2.11
ALogP
6
HBA
0
HBD
77.0
PSA (Ų)
0.64
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 C18H13N5O2
MW 331.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.32

Activity Summary

Ki 10 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.14 8.14 7.2 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.72 7.72 19.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.25 7.25 56.0 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.04 7.04 91.0 2
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.58 6.58 266.0 2

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 = 7.2 nM 8.14 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 = 7.2 nM 8.14 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 19.0 nM 7.72 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 19.0 nM 7.72 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 56.0 nM 7.25 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 = 56.0 nM 7.25 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 91.0 nM 7.04 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 91.0 nM 7.04 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 266.0 nM 6.58 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 266.0 nM 6.58 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

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

Data from ChEMBL 36 via Core Engine