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Compound Detail

CHEMBL15549

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O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL15549
Phase Preclinical
Structure Type MOL
InChI Key CZXWNPNFWRABAP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

349.3
MW (Da)
1.72
ALogP
5
HBA
2
HBD
74.6
PSA (Ų)
0.88
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17F2N3O3
MW 349.34
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.57

Activity Summary

IC50 2 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GABA-A receptor; anion channel
CHEMBL1907607
 IC50 6.92 5.555 120.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GABA-A receptor; anion channel IC50 = 120.0 nM 6.92 Inhibition of [3H]muscimol binding to GABA A receptor 4-biphenylacetic acid at 1... 8388467
GABA-A receptor; anion channel IC50 = 64000.0 nM 4.19 Inhibition of [3H]muscimol binding to GABA A receptor with compound alone at 10 ... 8388467

Literature References

PubMed DOI Target Context # Activities
8388467 10.1021/jm00062a007 GABA-A receptor; anion channel 5
3346869 10.1021/jm00398a003 Escherichia coli 4
2002456 10.1021/jm00107a040 Mus musculus 4
1732554 10.1021/jm00080a023 Mus musculus 4
3361584 10.1021/jm00400a016 Staphylococcus aureus 4
1732554 10.1021/jm00080a023 Escherichia coli 4
1732554 10.1021/jm00080a023 Pseudomonas aeruginosa 3
8410985 10.1021/jm00071a001 Pseudomonas aeruginosa 3
1732554 10.1021/jm00080a023 Streptococcus pneumoniae 3
8410985 10.1021/jm00071a001 Staphylococcus aureus 3
1848296 10.1021/jm00107a039 Streptococcus pyogenes 3
- 10.1016/S0960-894X(01)80878-7 Staphylococcus aureus 3
3361584 10.1021/jm00400a016 Streptococcus pneumoniae 3
1848296 10.1021/jm00107a039 Escherichia coli 3
1848296 10.1021/jm00107a039 Streptococcus pneumoniae 3
3361584 10.1021/jm00400a016 Escherichia coli 3
1732554 10.1021/jm00080a023 Streptococcus pyogenes 3
1848296 10.1021/jm00107a039 Staphylococcus aureus 2
3346869 10.1021/jm00398a003 Staphylococcus aureus 2
3346869 10.1021/jm00398a003 DNA gyrase 2

Data from ChEMBL 36 via Core Engine