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Compound Detail

CHEMBL4208971

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CCCCOc1ccc(C(=O)Nc2c(-c3cccs3)nc3ccc(Br)cn23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208971
Phase Preclinical
Structure Type MOL
InChI Key PUSUWSQYMQZASP-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

470.4
MW (Da)
6.26
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20BrN3O2S
MW 470.39
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.04

Activity Summary

IC50 5 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta
CHEMBL4296053
 IC50 6.06 5.86 870.0 2
Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta
CHEMBL4296056
 IC50 5.61 5.61 2430.0 1
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3
CHEMBL4296052
 IC50 5.39 5.39 4070.0 1
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2
CHEMBL4296054
 IC50 5.36 5.36 4340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta IC50 = 870.0 nM 6.06 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in ... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta IC50 = 2180.0 nM 5.66 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in ... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta IC50 = 2430.0 nM 5.61 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2delta expressed in ... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 IC50 = 4070.0 nM 5.39 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK29... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 IC50 = 4340.0 nM 5.36 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3gamma2 expressed in... 29451785

Literature References

PubMed DOI Target Context # Activities
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta 3
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2 3
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 3
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta 2
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta 2
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 1
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/delta 1
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-4/beta-3 1
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/gamma-2 1
29451785 10.1021/acs.jmedchem.7b01484 GABA A receptor alpha-6/beta-2/gamma-2 1
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-6/beta-2 1

Data from ChEMBL 36 via Core Engine