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

CHEMBL381625

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
CCO/N=C(\C)c1ccc2c(c1)ncn2-c1cccc(-c2cccnc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381625
Phase Preclinical
Structure Type MOL
InChI Key NHJFEXZXSCFYRX-PCLIKHOPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.85
ALogP
5
HBA
0
HBD
52.3
PSA (Ų)
0.38
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 C22H20N4O
MW 356.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.65

Activity Summary

Ki 8 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.82 8.7467 1.5 3
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.8 8.8 1.6 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.04 7.965 9.2 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.88 7.865 13.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.5 nM 8.82 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 1.6 nM 8.8 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.9 nM 8.72 Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus... 16406613
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 2.0 nM 8.7 Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plu... 16480260
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 9.2 nM 8.04 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 13.0 nM 7.89 Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus... 16406613
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 13.1 nM 7.88 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combinatio... 16392789
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 14.0 nM 7.85 Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus... 16480260

Literature References

PubMed DOI Target Context # Activities
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
16480260 10.1021/jm051200u GABA-A receptor; alpha-1/beta-3/gamma-2 2
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; alpha-1/beta-3/gamma-2 2
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; alpha-3/beta-3/gamma-2 2
16392789 10.1021/jm051065l GABA-A receptor; alpha-2/beta-3/gamma-2 1
16480260 10.1021/jm051200u GABA-A receptor; alpha-2/beta-3/gamma-2 1
16480260 10.1021/jm051200u GABA-A receptor; alpha-3/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine