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Compound Detail

CHEMBL10483

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CCOC(=O)c1[nH]cc2nc3ccc(OC)cc3c-2c1COC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10483
Phase Preclinical
Structure Type MOL
InChI Key KKWDMTXJUXKNOU-UHFFFAOYSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
3.00
ALogP
5
HBA
1
HBD
73.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N2O4
MW 314.34
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.53

Activity Summary

Ki 9 meas. best 9.85
IC50 4 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.85 9.85 0.1 2
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 9.3 9.225 0.5 4
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.92 8.92 1.2 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.76 8.76 1.7 2
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.4 8.4 4.0 2
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 6.32 6.32 479.0 1

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 = 0.14 nM 9.85 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.14 nM 9.85 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; anion channel IC50 = 0.5 nM 9.3 Effect on [3H]flunitrazepam binding to Benzodiazepine receptor 1674542
GABA-A receptor; anion channel IC50 = 0.5 nM 9.3 Inhibition of [3H]-Ro- 15-1788 binding to GABA-A benzodiazepine receptor in rat ... 7699711
GABA-A receptor; anion channel IC50 = 0.5 nM 9.3 In vitro inhibition of [3H]flunitrazepam binding to GABA-A Benzodiazepine recept... 1968513
GABA-A receptor; anion channel IC50 = 1.0 nM 9.0 Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat bra... 9651158
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.19 nM 8.92 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.19 nM 8.92 Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... 9651158
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.72 nM 8.76 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.72 nM 8.76 Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... 9651158
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 4.0 nM 8.4 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 4.0 nM 8.4 Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... 9651158
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 479.0 nM 6.32 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

Literature References

PubMed DOI Target Context # Activities
1674542 10.1021/jm00109a035 GABA-A receptor; anion channel 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
9651158 10.1021/jm970460b GABA-A receptor; anion channel 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
7699711 10.1021/jm00006a014 GABA-A receptor; anion channel 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