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Compound Detail

CHEMBL31796

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O=C(C(=O)N1Cc2ccccc2C1)c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL31796
Phase Preclinical
Structure Type MOL
InChI Key XDUPLYSGJVWGTM-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

290.3
MW (Da)
2.89
ALogP
2
HBA
1
HBD
53.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N2O2
MW 290.32
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.71

Activity Summary

Ki 6 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.72 7.72 19.0 1
GABA-A receptor; anion channel
CHEMBL2094107
 Ki 6.91 6.91 123.0 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 6.7 6.7 200.0 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095167
 Ki 6.65 6.65 224.0 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 5.89 5.89 1300.0 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111343
 Ki 5.5 5.5 3200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 19.0 nM 7.72 Binding affinity evaluated by ability to displace [3H]Ro-151788 from recombinant... 10890169
GABA-A receptor; anion channel Ki = 123.0 nM 6.91 Inhibition of [3H]- flumazenil binding to benzodiazepine receptor in bovine brai... 11428922
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 200.0 nM 6.7 Binding affinity evaluated by ability to displace [3H]Ro-151788 from recombinant... 10890169
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 224.0 nM 6.65 Inhibition of [3H]flumazenil binding to rat alpha-1-beta-2-gamma-2 GABA-A recept... 11428922
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1300.0 nM 5.89 Binding affinity evaluated by ability to displace [3H]-Ro-15-1788 from recombina... 10890169
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 3200.0 nM 5.5 Inhibition of [3H]flumazenil binding to rat alpha-3-beta-2-gamma-2 GABA-A recept... 11428922

Literature References

PubMed DOI Target Context # Activities
11428922 10.1021/jm010827j GABA-A receptor; anion channel 4
10890169 10.1016/s0960-894x(00)00245-6 GABA-A receptor; alpha-1/beta-2/gamma-2 2
10890169 10.1016/s0960-894x(00)00245-6 GABA-A receptor; alpha-2/beta-3/gamma-2 1
10890169 10.1016/s0960-894x(00)00245-6 GABA-A receptor; alpha-3/beta-3/gamma-2 1
11428922 10.1021/jm010827j GABA-A receptor; alpha-1/beta-2/gamma-2 1
11428922 10.1021/jm010827j GABA A receptor alpha-3/beta-2/gamma-2 1
11428922 10.1021/jm010827j GABA A receptor alpha-5/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine