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Compound Detail

CHEMBL57655

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C=C=Cc1ccc2c(c1)C(=O)N(C)Cc1c(C(=O)OCC)ncn1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57655
Phase Preclinical
Structure Type MOL
InChI Key LJRIFLWERUHAIZ-UHFFFAOYSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
2.43
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H17N3O3
MW 323.35
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.03

Activity Summary

Ki 15 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.96 8.96 1.1 2
Unchecked
CHEMBL612545
 Ki 8.96 8.96 1.1 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.43 8.43 3.8 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 8.42 8.42 3.8 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.39 8.385 4.1 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 8.39 8.39 4.1 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.14 8.14 7.2 2
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 8.14 8.14 7.2 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.35 7.35 44.3 2
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111370
 Ki 7.35 7.35 44.3 1

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 = 1.11 nM 8.96 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 = 1.1 nM 8.96 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
Unchecked Ki = 1.1 nM 8.96 Binding affinity for human GABA-A receptor alpha-5--beta-2-gamma-2 expressed in ... 8627617
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 3.75 nM 8.43 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 3.75 nM 8.43 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 3.8 nM 8.42 Binding affinity for human GABA-A receptor alpha-1-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 4.1 nM 8.39 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 4.1 nM 8.39 Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 4.14 nM 8.38 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 7.2 nM 8.14 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 = 7.2 nM 8.14 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 7.2 nM 8.14 Binding affinity for human GABA-A receptor alpha-2-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 44.3 nM 7.35 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 44.3 nM 7.35 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 44.3 nM 7.35 Binding affinity for human GABA-A receptor alpha-6-beta-2-gamma-2 expressed in L... 8627617

Literature References

PubMed DOI Target Context # Activities
9767648 10.1021/jm980317y GABA-A receptor; alpha-1/beta-3/gamma-2 2
8627617 10.1021/jm950887n Unchecked 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
8627617 10.1021/jm950887n GABA-A receptor; alpha-1/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-2/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-3/beta-2/gamma-2 1
8627617 10.1021/jm950887n GABA A receptor alpha-6/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine