Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL54341

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1cc(-c2cccc([N+](=O)[O-])c2)oc2ccc(Br)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL54341
Phase Preclinical
Structure Type MOL
InChI Key IPHSQMSRIWZULE-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

346.1
MW (Da)
4.13
ALogP
4
HBA
0
HBD
73.3
PSA (Ų)
0.52
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 C15H8BrNO4
MW 346.14
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.53

Activity Summary

Ki 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL2093872
 Ki 9.0 9.0 1.0 1
GABA-A receptor; anion channel
CHEMBL1907607
 Ki 8.92 8.164 1.2 10
Benzodiazepine receptors; peripheral & central
CHEMBL2096683
 Ki 8.82 8.82 1.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel Ki = 1.0 nM 9.0 Binding affinity towards benzodiazepine site in GABAA receptor 11384234
GABA-A receptor; anion channel Ki = 1.2 nM 8.92 Inhibition of [3H]flunitrazepam [3H]FNZ) binding to GABA-A Benzodiazepine recept... -
Benzodiazepine receptors; peripheral & central Ki = 1.5 nM 8.82 Binding affinity to benzodiazepine receptor (unknown origin) 25019478
GABA-A receptor; anion channel Ki = 3.0 nM 8.52 Inhibition of [3H]zolpidem binding to GABA-A Benzodiazepine receptor of synaptos... -
GABA-A receptor; anion channel Ki = 3.6 nM 8.44 Inhibition of [3H]flunitrazepam [3H]FNZ) binding to GABA-A Benzodiazepine recept... -
GABA-A receptor; anion channel Ki = 3.8 nM 8.42 Inhibition of [3H]zolpidem binding to GABA-A Benzodiazepine receptor of synaptos... -
GABA-A receptor; anion channel Ki = 9.6 nM 8.02 Inhibition of [3H]flunitrazepam [3H]FNZ) binding to GABA-A Benzodiazepine recept... -
GABA-A receptor; anion channel Ki = 9.8 nM 8.01 Inhibition of [3H]flunitrazepam [3H]FNZ) binding to GABA-A Benzodiazepine recept... -
GABA-A receptor; anion channel Ki = 12.7 nM 7.9 Inhibition of [3H]flunitrazepam [3H]FNZ) binding to GABA-A Benzodiazepine recept... -
GABA-A receptor; anion channel Ki = 15.5 nM 7.81 Inhibition of [3H]flunitrazepam [3H]-FNZ) binding to GABA-A Benzodiazepine recep... -
GABA-A receptor; anion channel Ki = 16.0 nM 7.8 Displacement of [3H]flunitrazepine binding from GABA-A central benzodiazepine re... -
GABA-A receptor; anion channel Ki = 16.0 nM 7.8 In vitro affinity against Benzodiazepine receptor binding to rat cortical membra... 10543878

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00020-6 GABA-A receptor; anion channel 9
10543878 10.1021/jm991010h GABA-A receptor; anion channel 2
- 10.1016/S0960-894X(97)00343-0 GABA-A receptor; anion channel 1
- 10.1016/S0960-894X(97)00020-6 Mus musculus 1
11384234 10.1021/jm000557p GABA-A receptor; anion channel 1
18158201 10.1016/j.ejmech.2007.11.009 Unchecked 1
25019478 10.1016/j.ejmech.2014.07.013 Benzodiazepine receptors; peripheral & central 1

Data from ChEMBL 36 via Core Engine