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Compound Detail

CHEMBL368768

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CN1C(=O)CN=C(c2ccccc2)c2cc(Br)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368768
Phase Preclinical
Structure Type MOL
InChI Key FLEQTIDRWGGTRR-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

329.2
MW (Da)
3.26
ALogP
2
HBA
0
HBD
32.7
PSA (Ų)
0.79
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13BrN2O
MW 329.20
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.41

Activity Summary

Ki 8 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; alpha-5/beta-3/gamma-2
CHEMBL2094122
 Ki 8.11 8.11 7.7 1
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2
CHEMBL4523641
 Ki 8.11 8.11 7.7 1
GABA-A receptor; alpha-1/beta-3/gamma-2
CHEMBL2094121
 Ki 8.03 8.03 9.4 1
GABA-A receptor; alpha-2/beta-3/gamma-2
CHEMBL2094130
 Ki 8.03 8.03 9.3 1
GABA-A receptor; alpha-1/beta-2/gamma-2
CHEMBL2095172
 Ki 8.03 8.03 9.4 1
GABA A receptor alpha-2/beta-2/gamma-2
CHEMBL2111413
 Ki 8.03 8.03 9.3 1
GABA-A receptor; alpha-3/beta-3/gamma-2
CHEMBL2094120
 Ki 7.51 7.51 31.0 1
GABA A receptor alpha-3/beta-2/gamma-2
CHEMBL2111339
 Ki 7.51 7.51 31.0 1

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 = 7.7 nM 8.11 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 Ki = 7.7 nM 8.11 Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA... 35218882
GABA-A receptor; alpha-1/beta-3/gamma-2 Ki = 9.4 nM 8.03 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA-A receptor; alpha-2/beta-3/gamma-2 Ki = 9.3 nM 8.03 Binding affinity to human recombinant gamma-aminobutyric-acid (GABA) A receptor ... 10633039
GABA-A receptor; alpha-1/beta-2/gamma-2 Ki = 9.4 nM 8.03 Displacement of [3H]flunitrazepam from human recombinant alpha1beta2gamma2 GABAA... 35218882
GABA A receptor alpha-2/beta-2/gamma-2 Ki = 9.3 nM 8.03 Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA... 35218882
GABA-A receptor; alpha-3/beta-3/gamma-2 Ki = 31.0 nM 7.51 Binding affinity for human recombinant gamma-aminobutyric-acid (GABA) A receptor... 10633039
GABA A receptor alpha-3/beta-2/gamma-2 Ki = 31.0 nM 7.51 Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA... 35218882

Literature References

PubMed DOI Target Context # Activities
29031071 10.1016/j.ejmech.2017.09.033 Translocator protein 2
10633039 10.1021/jm990341r GABA-A receptor; alpha-1/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-2/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-3/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-5/beta-3/gamma-2 1
10633039 10.1021/jm990341r GABA-A receptor; alpha-6/beta-3/gamma-2 1
10633039 10.1021/jm990341r Unchecked 1
29031071 10.1016/j.ejmech.2017.09.033 HT-22 1
35218882 10.1016/j.bmcl.2022.128637 GABA-A receptor; alpha-1/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 GABA A receptor alpha-2/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 GABA A receptor alpha-3/beta-2/gamma-2 1
35218882 10.1016/j.bmcl.2022.128637 Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 1

Data from ChEMBL 36 via Core Engine