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Compound Detail

CHEMBL45198

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Cc1csc(-c2cc(-c3ccncc3)c3n(c2=O)CCCc2ccncc2-3)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45198
Phase Preclinical
Structure Type MOL
InChI Key SRAWBNFSMIHBEM-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
4.35
ALogP
6
HBA
0
HBD
60.7
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 C22H18N4OS
MW 386.48
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

Ki 8 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 9.3 9.3 0.5 1
Gamma-aminobutyric acid receptor subunit alpha-3
CHEMBL3026
 Ki 9.3 9.3 0.5 1
Gamma-aminobutyric acid receptor subunit alpha-2
CHEMBL4956
 Ki 9.22 9.22 0.6 1
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 8.89 8.89 1.3 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.89 8.89 1.3 1
Gamma-aminobutyric acid receptor subunit alpha-4
CHEMBL2472
 Ki 7.55 7.55 27.9 1
Gamma-aminobutyric acid receptor subunit alpha-5
CHEMBL5112
 Ki 7.48 7.48 33.3 1
Gamma-aminobutyric acid receptor subunit alpha-6
CHEMBL2579
 Ki 7.18 7.18 65.9 1

Pharmacokinetic Data

Parameter Value Units Species
F 20.0 % Canis lupus familiaris
F 28.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 0.5 nM 9.3 Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha-3... 15026049
Gamma-aminobutyric acid receptor subunit alpha-3 Ki = 0.5 nM 9.3 Positive allosteric modulation of GABAA alpha3 (unknown origin) 23121096
Gamma-aminobutyric acid receptor subunit alpha-2 Ki = 0.6 nM 9.22 Positive allosteric modulation of GABAA alpha2 (unknown origin) 23121096
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 1.3 nM 8.89 Binding affinity at human recombinant gamma-aminobutyric-acid A receptor alpha-1... 15026049
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 1.3 nM 8.89 Positive allosteric modulation of GABAA alpha1 (unknown origin) 23121096
Gamma-aminobutyric acid receptor subunit alpha-4 Ki = 27.9 nM 7.55 Displacement of [3H]Ro-151788 from human GABA-A receptor alpha4 subunit expresse... 15026049
Gamma-aminobutyric acid receptor subunit alpha-5 Ki = 33.3 nM 7.48 Displacement of [3H]-Ro-15-1788 from human GABA-A receptor alpha5 subunit expres... 15026049
Gamma-aminobutyric acid receptor subunit alpha-6 Ki = 65.9 nM 7.18 Displacement of [3H]Ro-151788 from human GABA-A receptor alpha6 subunit expresse... 15026049

Literature References

PubMed DOI Target Context # Activities
23121096 10.1021/jm3011433 Gamma-aminobutyric acid receptor subunit alpha-1 2
23121096 10.1021/jm3011433 Gamma-aminobutyric acid receptor subunit alpha-3 2
23121096 10.1021/jm3011433 Gamma-aminobutyric acid receptor subunit alpha-2 2
15026049 10.1016/j.bmcl.2004.01.057 GABA-A receptor; alpha-1/beta-3/gamma-2 1
15026049 10.1016/j.bmcl.2004.01.057 GABA-A receptor; alpha-3/beta-3/gamma-2 1
15026049 10.1016/j.bmcl.2004.01.057 Gamma-aminobutyric acid receptor subunit alpha-4 1
15026049 10.1016/j.bmcl.2004.01.057 Gamma-aminobutyric acid receptor subunit alpha-5 1
15026049 10.1016/j.bmcl.2004.01.057 Gamma-aminobutyric acid receptor subunit alpha-6 1
15026049 10.1016/j.bmcl.2004.01.057 Gamma-aminobutyric acid receptor subunit alpha-1 1
15026049 10.1016/j.bmcl.2004.01.057 Gamma-aminobutyric acid receptor subunit alpha-3 1
15026049 10.1016/j.bmcl.2004.01.057 Canis familiaris 1
15026049 10.1016/j.bmcl.2004.01.057 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine