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Compound Detail

CHEMBL56906

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O=c1cc(-c2ccccc2[N+](=O)[O-])oc2ccc(Br)cc12

Basic Information

ChEMBL ID CHEMBL56906
Phase Preclinical
Structure Type MOL
InChI Key GXUSNZYZTBJMIT-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
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 -0.49

Activity Summary

Ki 3 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
Ki 6.68 6.68 208.0 2
GABA-A receptor; anion channel
CHEMBL2093872
Ki 6.68 6.68 208.9 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(97)00343-0 GABA-A receptor; anion channel 1
- 10.1016/S0960-894X(97)00020-6 GABA-A receptor; anion channel 1
11384234 10.1021/jm000557p GABA-A receptor; anion channel 1
18158201 10.1016/j.ejmech.2007.11.009 Unchecked 1

Data from ChEMBL 36 via Core Engine