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Compound Detail

CHEMBL199689

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N#Cc1ccccc1-c1cccc(-c2cnc3nc(C(F)(F)F)ccn23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199689
Phase Preclinical
Structure Type MOL
InChI Key VYBPWFTWAKMZPZ-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

364.3
MW (Da)
4.95
ALogP
4
HBA
0
HBD
54.0
PSA (Ų)
0.51
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 C20H11F3N4
MW 364.33
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.50

Activity Summary

Ki 5 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.68 9.68 0.2 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.48 9.48 0.3 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.18 9.18 0.7 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 = 0.21 nM 9.68 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.33 nM 9.48 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.33 nM 9.48 Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha3 receptor plus... 16406613
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.66 nM 9.18 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.66 nM 9.18 Displacement of [3H]Ro 15-1788 from recombinant human GABA-Aalpha1 receptor plus... 16406613

Literature References

PubMed DOI Target Context # Activities
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; alpha-1/beta-3/gamma-2 3
16406613 10.1016/j.bmcl.2005.11.112 GABA-A receptor; alpha-3/beta-3/gamma-2 3
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
16406613 10.1016/j.bmcl.2005.11.112 Canis familiaris 1

Data from ChEMBL 36 via Core Engine