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Compound Detail

CHEMBL199957

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Cc1ccn2c(-c3cccc(-c4ccccc4C#N)c3)cnc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199957
Phase Preclinical
Structure Type MOL
InChI Key PEBWTLIJBCZFOA-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
4
PK Parameters
9
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
4.24
ALogP
4
HBA
0
HBD
54.0
PSA (Ų)
0.56
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 C20H14N4
MW 310.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.51

Activity Summary

Ki 6 meas. best 9.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 9.92 9.92 0.1 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.43 9.43 0.4 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 9.41 9.405 0.4 2
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 9.4 9.255 0.4 2

Pharmacokinetic Data

Parameter Value Units Species
CL 13.0 mL.min-1.kg-1 Rattus norvegicus
CL 41.0 mL.min-1.kg-1 Canis lupus familiaris
F 42.0 % Rattus norvegicus
F 5.0 % Canis lupus familiaris

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 = 0.12 nM 9.92 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha5 in combination... 16392789
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.37 nM 9.43 Displacement of [3H]Ro-151788 from human recombinant GABAA alpha3 in combination... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.39 nM 9.41 Displacement of [3H]-Ro15-1788 from human recombinant GABAA alpha1 in combinatio... 16392789
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 0.4 nM 9.4 Displacement of [3H]Ro 15-1788 from recombinant human GABAA alpha-1 receptor plu... 16480260
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.4 nM 9.4 Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha2 receptor plus... 16480260
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 0.78 nM 9.11 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 Rattus norvegicus 2
16392789 10.1021/jm051065l Canis familiaris 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