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Compound Detail

CHEMBL381380

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N#Cc1ccccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381380
Phase Preclinical
Structure Type MOL
InChI Key NVETZYIXXYETLA-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

382.3
MW (Da)
5.09
ALogP
4
HBA
0
HBD
54.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H10F4N4
MW 382.32
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.65

Activity Summary

Ki 4 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.7 9.7 0.2 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.47 9.47 0.3 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.3 9.3 0.5 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.28 9.28 0.5 1

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 = 0.2 nM 9.7 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.34 nM 9.47 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.5 nM 9.3 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.52 nM 9.28 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combinatio... 16392789

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
16392789 10.1021/jm051065l GABA-A receptor; alpha-2/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine