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Compound Detail

CHEMBL199411

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Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199411
Phase Preclinical
Structure Type MOL
InChI Key WLHRDALLBOSVLX-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.85
ALogP
3
HBA
0
HBD
41.1
PSA (Ų)
0.53
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 C21H15N3
MW 309.37
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.47

Activity Summary

Ki 5 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.92 8.92 1.2 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 8.44 8.44 3.6 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.43 8.43 3.7 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.35 8.35 4.5 2

Pharmacokinetic Data

Parameter Value Units Species
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
F 2.0 % Rattus norvegicus

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 = 1.2 nM 8.92 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 3.6 nM 8.44 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 3.7 nM 8.43 Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus... 16480260
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 4.5 nM 8.35 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 4.5 nM 8.35 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 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 Rattus norvegicus 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