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Compound Detail

CHEMBL58385

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CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(CC)ccc1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL58385
Phase Preclinical
Structure Type MOL
InChI Key HCJVWLPVQMYLOI-UHFFFAOYSA-N
10
Targets
15
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

313.4
MW (Da)
2.20
ALogP
5
HBA
0
HBD
64.4
PSA (Ų)
0.81
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 C17H19N3O3
MW 313.36
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.25

Activity Summary

Ki 15 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.82 8.82 1.5 2
Unchecked
CHEMBL612545
 Ki 8.82 8.82 1.5 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.69 7.69 20.4 2
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 7.69 7.69 20.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.58 7.58 26.1 2
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 7.58 7.58 26.1 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.57 7.57 27.0 2
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 7.57 7.57 27.0 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.75 6.75 176.0 2
GABA A receptor alpha-6/beta-2/gamma-2
CHEMBL2111370
 Ki 6.75 6.75 176.0 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 = 1.5 nM 8.82 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 = 1.5 nM 8.82 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
Unchecked Ki = 1.5 nM 8.82 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 = 20.4 nM 7.69 Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 20.4 nM 7.69 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 20.4 nM 7.69 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 = 26.1 nM 7.58 Binding affinity against alpha-3-beta-3-gamma-2 GABAA/BzR receptor subtype. 9767648
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 26.1 nM 7.58 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 26.1 nM 7.58 Binding affinity for human GABA-A receptor alpha-3-beta-2-gamma-2 expressed in L... 8627617
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 27.0 nM 7.57 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 = 27.0 nM 7.57 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 27.0 nM 7.57 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 = 176.0 nM 6.75 Binding affinity against Gamma-aminobutyric acid A receptor alpha-6-beta-3-gamma... 9767648
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 176.0 nM 6.75 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-6/beta-2/gamma-2 Ki = 176.0 nM 6.75 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