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Compound Detail

CHEMBL436768

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CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccc(F)cc4C#N)c3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL436768
Phase Preclinical
Structure Type MOL
InChI Key AWOOMIRCBITDFK-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
4.44
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16F2N4O
MW 390.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.26

Activity Summary

Ki 4 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 10.0 10.0 0.1 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.89 8.89 1.3 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.57 8.57 2.7 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.48 8.48 3.3 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 = 0.1 nM 10.0 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 1.3 nM 8.89 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 2.7 nM 8.57 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 3.3 nM 8.48 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