Detailed information for compound 1327697

Basic information

Technical information
  • TDR Targets ID: 1327697
  • Name: N-(6-chloropyridin-3-yl)-4-fluorobenzamide
  • MW: 250.656 | Formula: C12H8ClFN2O
  • H donors: 1 H acceptors: 2 LogP: 2.75 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)C(=O)Nc1ccc(nc1)Cl
  • InChi: 1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)
  • InChiKey: URPKVELJRWKNQS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(6-chloro-3-pyridyl)-4-fluoro-benzamide
  • N-(6-chloro-3-pyridyl)-4-fluorobenzamide
  • N-(6-chloropyridin-3-yl)-4-fluoro-benzamide
  • MS-1427
  • ZINC04106322

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 3 Starlite/ChEMBL References
Rattus norvegicus Voltage-gated potassium channel subunit Kv7.2 Starlite/ChEMBL No references
Homo sapiens potassium voltage-gated channel, KQT-like subfamily, member 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) voltage-gated potassium channel Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma mansoni voltage-gated potassium channel KCNQ Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K05324 potassium voltage-gated channel, KQT-like subfamily, invertebrate, putative Get druggable targets OG5_129255 All targets in OG5_129255
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus granulosus potassium channel KvQLT family member kqt 1 Get druggable targets OG5_129255 All targets in OG5_129255
Echinococcus multilocularis potassium voltage gated channel subfamily KQT Get druggable targets OG5_129255 All targets in OG5_129255
Schistosoma japonicum ko:K04927 potassium voltage-gated channel, KQT-like subfamily, member 2, putative Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) potassium voltage-gated channel subfamily Q member 5 Get druggable targets OG5_129255 All targets in OG5_129255
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129255 All targets in OG5_129255
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0219 0.045 0.045
Echinococcus multilocularis potassium voltage gated channel subfamily KQT 0.0486 0.423 0.423
Loa Loa (eye worm) voltage-gated potassium channel 0.0478 0.4114 1
Schistosoma mansoni voltage-gated potassium channel KCNQ 0.0486 0.423 1
Echinococcus granulosus potassium voltage gated channel subfamily KQT 0.0219 0.045 0.1064
Echinococcus granulosus potassium channel KvQLT family member kqt 1 0.0486 0.423 1
Brugia malayi Voltage-gated potassium channel, KCNQ (Kv7-like) alpha-subunit. C. elegans kqt-1 ortholog 0.0486 0.423 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Binding affinity to BACE1 (unknown origin) at 20 uM after 24 hrs by 19F NMR spectroscopic analysis in presence of (S)-3-(2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl)-N-(3,3-dimethylbutyl)-2-methylpropanamide ChEMBL. 26978477
Activity (binding) Binding affinity to Cathepsin D (unknown origin) at 20 uM after 24 hrs by 19F NMR spectroscopic analysis ChEMBL. 26978477
Activity (binding) Binding affinity to Cathepsin D (unknown origin) at 20 uM after 24 hrs by 19F NMR spectroscopic analysis in presence of (S)-3-(2-amino-6-(3-methylpyridin-2-yl)quinolin-3-yl)-N-(3,3-dimethylbutyl)-2-methylpropanamide ChEMBL. 26978477
Activity (binding) Binding affinity to BACE1 (unknown origin) at 20 uM after 24 hrs by 19F NMR spectroscopic analysis in presence of N-(2-amino-2'-(5,6-dihydro-2H-pyran-3-yl)-5H-spiro[oxazole-4,9'-xanthene]-7'-yl)-5-chloropicolinamide ChEMBL. 26978477
Activity (binding) Binding affinity to BACE1 (unknown origin) at 20 uM after 24 hrs by 19F NMR spectroscopic analysis ChEMBL. 26978477
EC50 (functional) = 0.98 uM Agonist activity at KCNQ2/KCNQ3 expressed in CHO cells assessed as increase in KCl-induced 86Rb+ efflux incubated for 10 mins prior to KCl-induction by liquid scintillation counting ChEMBL. 24900334
EC50 (functional) = 1.46 um PUBCHEM_BIOASSAY: Mode of action assay - current amplitude concentration response for derivatives of ZTZ240, a potentiator of KCNQ2 potassium channels. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.)] ChEMBL. No reference
EC50 (functional) = 5.9 um PUBCHEM_BIOASSAY: Mode of action - deactivation constant concentration response for ztz240, a potentiator of KCNQ2 potassium channels. (Class of assay: confirmatory) [Related pubchem assays: 2258 (Summary assay for the KCNQ2 potentiators.), 2239 (Primary HTS assay for KCNQ2 potentiators with 305606 compounds tested, and 1644 are found to be active.)] ChEMBL. No reference
IC50 (binding) Inhibition of Cathepsin D (unknown origin) by fluorescence assay ChEMBL. 26978477
IC50 (functional) = 66 uM Antagonist activity at KCNQ1/MINK expressed in CHO cells assessed as inhibition of KCl-induced 86Rb+ efflux incubated for 10 mins prior to KCl-induction by liquid scintillation counting ChEMBL. 24900334
Kd (binding) = 114 uM Binding affinity to BACE1 (unknown origin) by surface plasmon resonance spectroscopic analysis ChEMBL. 26978477

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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