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Compound Detail

CHEMBL10534

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CCOC(=O)c1[nH]cc2nc3ccccc3c-2c1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10534
Phase Preclinical
Structure Type MOL
InChI Key ZKVGHURGXXUFQB-UHFFFAOYSA-N
6
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
2.99
ALogP
4
HBA
1
HBD
64.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O3
MW 284.31
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.54

Activity Summary

Ki 10 meas. best 9.22
IC50 1 meas. best 8.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.22 9.21 0.6 2
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 8.64 8.64 2.3 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.55 8.55 2.8 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.32 8.315 4.8 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.98 7.98 10.4 2
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.94 5.94 1150.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.6 nM 9.22 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.63 nM 9.2 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; anion channel IC50 = 2.3 nM 8.64 In vitro inhibition of [3H]flunitrazepam binding to GABA-A Benzodiazepine recept... 1968513
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 2.79 nM 8.55 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 2.8 nM 8.55 Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... 9651158
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 4.8 nM 8.32 Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... 9651158
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 4.85 nM 8.31 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 10.4 nM 7.98 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 10.4 nM 7.98 Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... 9651158
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 1150.0 nM 5.94 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 1150.0 nM 5.94 Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... 9651158

Literature References

PubMed DOI Target Context # Activities
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
9651158 10.1021/jm970460b GABA-A receptor; alpha-1/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-2/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-3/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-5/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-6/beta-3/gamma-2 1
1968513 10.1021/jm00165a028 GABA-A receptor; anion channel 1
1968513 10.1021/jm00165a028 Mus musculus 1

Data from ChEMBL 36 via Core Engine