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Compound Detail

CHEMBL4213793

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O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(OCCCCF)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4213793
Phase Preclinical
Structure Type MOL
InChI Key IMXMASNCRRZFJZ-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

567.3
MW (Da)
6.97
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.23
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18Br2FN3O2S
MW 567.28
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.71

Activity Summary

IC50 6 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-6/beta-2/delta
CHEMBL4296056
 IC50 6.57 6.57 270.0 1
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta
CHEMBL4296053
 IC50 6.31 6.215 490.0 2
Gamma-aminobutyric acid receptor subunit alpha-6/beta-2
CHEMBL4296055
 IC50 6.13 6.13 740.0 1
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3
CHEMBL4296052
 IC50 5.89 5.89 1290.0 1
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/gamma-2
CHEMBL4296054
 IC50 5.89 5.89 1280.0 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-2/delta IC50 = 270.0 nM 6.57 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2delta expressed in ... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta IC50 = 490.0 nM 6.31 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in ... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-2 IC50 = 740.0 nM 6.13 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta2 expressed in HEK29... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3/delta IC50 = 760.0 nM 6.12 Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3delta expressed in ... 29451785
Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 IC50 = 1290.0 nM 5.89 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 = 1280.0 nM 5.89 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 4
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-3/gamma-2 3
29451785 10.1021/acs.jmedchem.7b01484 Gamma-aminobutyric acid receptor subunit alpha-6/beta-2 2
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-1/beta-3 1
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 Gamma-aminobutyric acid receptor subunit alpha-4/beta-3/delta 1
29451785 10.1021/acs.jmedchem.7b01484 Unchecked 1
29451785 10.1021/acs.jmedchem.7b01484 GABA A receptor alpha-6/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine