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Compound Detail

CHEMBL369902

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N#Cc1cc(F)ccc1-c1cc(-c2cnc3nc(C(F)(F)F)ccn23)ccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369902
Phase Preclinical
Structure Type MOL
InChI Key XXRKXVKJMSIZSM-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
5.23
ALogP
4
HBA
0
HBD
54.0
PSA (Ų)
0.43
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 C20H9F5N4
MW 400.31
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.63

Activity Summary

Ki 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.3 9.3 0.5 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.14 9.14 0.7 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.14 9.07 0.7 2
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.92 8.92 1.2 2

Pharmacokinetic Data

Parameter Value Units Species
CL 10.3 mL.min-1.kg-1 Rattus norvegicus
CL 2.9 mL.min-1.kg-1 Canis lupus familiaris
CL 3.0 mL.min-1.kg-1 Macaca mulatta
F 53.0 % Rattus norvegicus
F 29.0 % Canis lupus familiaris
F 49.0 % Macaca mulatta
T1/2 7.3 hr Rattus norvegicus
T1/2 32.0 hr Canis lupus familiaris
T1/2 13.4 hr Macaca mulatta

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 = 0.5 nM 9.3 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.73 nM 9.14 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.73 nM 9.14 Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus... 16480260
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 1.0 nM 9.0 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha2 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.2 nM 8.92 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.2 nM 8.92 Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plu... 16480260

Literature References

PubMed DOI Target Context # Activities
16392789 10.1021/jm051065l Rattus norvegicus 5
16392789 10.1021/jm051065l Canis familiaris 3
16392789 10.1021/jm051065l Rhesus monkey 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; anion channel 2
16392789 10.1021/jm051065l Squirrel monkey 2
16480260 10.1021/jm051200u GABA-A receptor; alpha-1/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