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Compound Detail

CHEMBL83464

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COCc1c(N=C=S)[nH]cc2nc3ccc(OCc4ccccc4)cc3c1-2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL83464
Phase Preclinical
Structure Type MOL
InChI Key KJUPZRXGDNYFQT-UHFFFAOYSA-N
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
5.13
ALogP
5
HBA
1
HBD
59.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O2S
MW 375.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.61

Activity Summary

Ki 4 meas. best 7.6
IC50 1 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 7.6 7.6 25.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 7.4 7.4 40.0 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.23 7.23 58.8 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 7.08 7.08 82.6 1
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 6.8 6.8 159.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 25.0 nM 7.6 Binding affinity measured using LtK- cell membranes expressing GABA alpha-1-beta... 9651158
GABA-A receptor; anion channel IC50 = 40.0 nM 7.4 Displacement of [3H]flunitrazepam from GABA-A Benzodiazepine receptor of rat bra... 9651158
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 58.8 nM 7.23 Binding affinity measured using LtK- cell membranes expressing GABA alpha-3-beta... 9651158
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 82.6 nM 7.08 Binding affinity measured using LtK- cell membranes expressing GABA alpha-2-beta... 9651158
GABA-A receptor; alpha-5/beta-3/gamma-2 Ki = 159.0 nM 6.8 Binding affinity measured using LtK- cell membranes expressing Gamma-aminobutyri... 9651158

Literature References

PubMed DOI Target Context # Activities
9651158 10.1021/jm970460b GABA-A receptor; anion channel 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-1/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-2/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-3/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-5/beta-3/gamma-2 1
9651158 10.1021/jm970460b GABA-A receptor; alpha-6/beta-3/gamma-2 1

Data from ChEMBL 36 via Core Engine