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Compound Detail

CHEMBL85861

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CCOC(=O)c1[nH]cc2nc3cc(OC)c(OC)cc3c-2c1CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL85861
Phase Preclinical
Structure Type MOL
InChI Key AUZCXFQYQQUAFH-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.42
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 C18H20N2O4
MW 328.37
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

Ki 10 meas. best 8.48
Kd 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Kd 9.0 9.0 1.0 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.48 8.48 3.3 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.4 8.4 4.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.21 8.21 6.2 2
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Kd 8.1 8.1 8.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.73 7.73 18.7 2
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 7.13 7.13 74.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-5 Kd = 1.0 nM 9.0 Binding affinity to GABAA alpha-5-beta-2-gamma-2 receptor 18537233
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 3.3 nM 8.48 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 3.3 nM 8.48 Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... 9651158
GABA-A receptor; alpha-3/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-3/beta-3/gamma-2 Ki = 4.0 nM 8.4 Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... 9651158
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6.2 nM 8.21 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 6.2 nM 8.21 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
Gamma-aminobutyric acid receptor subunit alpha-1 Kd = 8.0 nM 8.1 Binding affinity to GABAA alpha-1-beta-2-gamma-2 receptor 18537233
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 18.7 nM 7.73 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 18.7 nM 7.73 Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... 9651158
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 74.9 nM 7.13 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 74.9 nM 7.13 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
18537233 10.1021/jm701433b Gamma-aminobutyric acid receptor subunit alpha-1 1
18537233 10.1021/jm701433b Gamma-aminobutyric acid receptor subunit alpha-5 1

Data from ChEMBL 36 via Core Engine