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Compound Detail

CHEMBL10195

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

Basic Information

ChEMBL ID CHEMBL10195
Phase Preclinical
Structure Type MOL
InChI Key XBPAHSBPWSBJHT-UHFFFAOYSA-N
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

300.3
MW (Da)
2.70
ALogP
5
HBA
2
HBD
84.4
PSA (Ų)
0.72
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 C16H16N2O4
MW 300.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.18

Activity Summary

Ki 5 meas. best 8.7
IC50 1 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 9.05 9.05 0.9 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.7 8.7 2.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.27 8.27 5.4 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.97 7.97 10.8 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 7.73 7.73 18.5 1
GABA-A receptor; alpha-6/beta-3/gamma-2
CHEMBL2095190
 Ki 5.52 5.52 3000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 0.9 nM 9.05 In vitro inhibition of [3H]flunitrazepam binding to GABA-A Benzodiazepine recept... 1968513
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 2.0 nM 8.7 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 5.4 nM 8.27 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 10.8 nM 7.97 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 18.5 nM 7.73 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-6/beta-3/gamma-2 Ki = 3000.0 nM 5.52 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039

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
1968513 10.1021/jm00165a028 GABA-A receptor; anion channel 1
1968513 10.1021/jm00165a028 Mus musculus 1
1968513 10.1021/jm00165a028 No relevant target 1

Data from ChEMBL 36 via Core Engine