Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL366468

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cn1cnc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL366468
Phase Preclinical
Structure Type MOL
InChI Key ZACQJMKEQBFUDN-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
3.25
ALogP
8
HBA
0
HBD
83.0
PSA (Ų)
0.53
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 C21H21N7O
MW 387.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.16

Activity Summary

Ki 8 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.68 8.68 2.1 2
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.1 8.1 8.0 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.8 7.795 16.0 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.51 7.51 31.0 2

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 = 2.1 nM 8.68 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 2.1 nM 8.68 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 8.0 nM 8.1 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 8.0 nM 8.1 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 16.0 nM 7.8 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric acid... 15743180
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 16.3 nM 7.79 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 31.0 nM 7.51 Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid... 15743180
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 31.0 nM 7.51 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789

Literature References

PubMed DOI Target Context # Activities
15743180 10.1021/jm040883v GABA-A receptor; alpha-1/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-2/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-3/beta-3/gamma-2 2
15743180 10.1021/jm040883v GABA-A receptor; alpha-5/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-1/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-3/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-5/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine