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Compound Detail

CHEMBL305068

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Cc1cccc(COc2nn3c(-c4nc(C)no4)nnc3c3c2C2CCC3CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305068
Phase Preclinical
Structure Type MOL
InChI Key OIKCREAGTIJWOO-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

403.4
MW (Da)
3.52
ALogP
9
HBA
0
HBD
104.1
PSA (Ų)
0.51
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 C21H21N7O2
MW 403.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.62

Activity Summary

Ki 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.96 8.905 1.1 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.12 8.04 7.6 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.78 7.775 16.8 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.13 7.125 74.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 1.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.1 nM 8.96 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.4 nM 8.85 Binding affinity towards human alpha-5-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 7.6 nM 8.12 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 11.0 nM 7.96 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-3-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 16.8 nM 7.78 Binding affinity towards human gamma-aminobutyric-acid A receptor alpha-2-beta-3... 15214791
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 17.0 nM 7.77 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 74.0 nM 7.13 Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 recept... 15084116
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 75.7 nM 7.12 Binding affinity towards human alpha-1-beta-3-gamma-2 GABA-A receptor using [3H]... 15214791

Literature References

PubMed DOI Target Context # Activities
15084116 10.1021/jm031076j GABA-A receptor; alpha-1/beta-3/gamma-2 2
15084116 10.1021/jm031076j GABA-A receptor; alpha-2/beta-3/gamma-2 2
15084116 10.1021/jm031076j GABA-A receptor; alpha-3/beta-3/gamma-2 2
15084116 10.1021/jm031076j GABA-A receptor; alpha-5/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-5/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-1/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-2/beta-3/gamma-2 2
15214791 10.1021/jm0407613 GABA-A receptor; alpha-3/beta-3/gamma-2 2
15214791 10.1021/jm0407613 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine