Detailed information for compound 163637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 270.262 | Formula: C14H11FN4O
  • H donors: 1 H acceptors: 4 LogP: 2.52 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccccc1c1nn2c(n1)c1CCCc1nc2O
  • InChi: 1S/C14H11FN4O/c15-10-6-2-1-4-8(10)12-17-13-9-5-3-7-11(9)16-14(20)19(13)18-12/h1-2,4,6H,3,5,7H2,(H,16,20)
  • InChiKey: SLFQNQVMKXAMKU-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus GABA-A receptor; anion channel Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0271 0.2515 0.2515
Brugia malayi Matrixin family protein 0.0107 0.0699 0.0699
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0537 1
Giardia lamblia Kinase, PLK 0.0093 0.0537 0.5
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0128 0.0928 0.2387
Brugia malayi ADAMTS-like protease 0.029 0.2725 0.2725
Brugia malayi Hemopexin family protein 0.0063 0.0206 0.0206
Entamoeba histolytica serine/threonine protein kinase, putative 0.0093 0.0537 0.5
Trypanosoma brucei polo-like protein kinase 0.0093 0.0537 0.5
Loa Loa (eye worm) hypothetical protein 0.0945 1 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0054 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0298 0.2819 0.2819
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0537 0.5
Loa Loa (eye worm) hypothetical protein 0.0054 0.0108 0.0108
Loa Loa (eye worm) matrixin family protein 0.0107 0.0699 0.0699
Loa Loa (eye worm) hypothetical protein 0.0128 0.0928 0.0928
Onchocerca volvulus 0.0063 0.0206 0.0731
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0161 0.13 0.2277
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0128 0.0928 0.1168
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0054 0.0108 0.5
Onchocerca volvulus Matrilysin homolog 0.0098 0.0601 0.2131
Mycobacterium leprae PROBABLE HYDROLASE 0.0054 0.0108 0.5
Echinococcus multilocularis adam 0.0271 0.2515 0.5899
Schistosoma mansoni kinase 0.0047 0.003 0.0078
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0537 1
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0128 0.0928 0.1168
Loa Loa (eye worm) hypothetical protein 0.0143 0.1093 0.1093
Loa Loa (eye worm) reprolysin 0.0128 0.0928 0.0928
Loa Loa (eye worm) hypothetical protein 0.0128 0.0928 0.0928
Schistosoma mansoni hypothetical protein 0.0063 0.0206 0.053
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0537 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0098 0.0601 0.2131
Brugia malayi Reprolysin 0.0128 0.0928 0.0928
Trypanosoma cruzi polo-like protein kinase, putative 0.0093 0.0537 0.5
Brugia malayi angiogenesis inhibito 0.029 0.2725 0.2725
Mycobacterium ulcerans hydrolase 0.0054 0.0108 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0161 0.13 0.2277
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0395 0.389 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0093 0.0537 0.0537
Schistosoma mansoni ADAMTS14 peptidase (M12 family) 0.0128 0.0928 0.2387
Brugia malayi metalloprotease 0.0128 0.0928 0.0928
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0395 0.389 1
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0128 0.0928 0.2387
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0271 0.2515 0.6465
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0395 0.389 1
Loa Loa (eye worm) metalloprotease 0.0128 0.0928 0.0928
Echinococcus granulosus adam 0.0271 0.2515 0.5899
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0093 0.0537 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0537 1
Onchocerca volvulus Papilin homolog 0.0298 0.2819 1
Loa Loa (eye worm) matrixin family protein 0.0098 0.0601 0.0601
Loa Loa (eye worm) angiogenesis inhibito 0.0147 0.1139 0.1139
Onchocerca volvulus Serine\/threonine kinase homolog 0.0093 0.0537 0.1904
Schistosoma mansoni serine/threonine protein kinase 0.0093 0.0537 0.138
Loa Loa (eye worm) hypothetical protein 0.0271 0.2515 0.2515
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0537 1
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0537 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0093 0.0537 0.0537
Trichomonas vaginalis CAMK family protein kinase 0.0093 0.0537 1

Activities

Activity type Activity value Assay description Source Reference
GABA ratio (binding) 0 GABA ratio of binding to rat GABA-A receptor in the presence and absence of GABA (ND=Not determined) ChEMBL. 1680197
IC50 (binding) = 4.7 nM Displacement of [3H]-flunitrazepam (FNZ) from GABA-A benzodiazepine receptor in rat forebrain ChEMBL. 1680197
IC50 (binding) = 4.7 nM Displacement of [3H]-flunitrazepam (FNZ) from GABA-A benzodiazepine receptor in rat forebrain ChEMBL. 1680197

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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