Detailed information for compound 349031

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.405 | Formula: C16H17F3N6O3S
  • H donors: 1 H acceptors: 5 LogP: 1.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(N2C[C@H](C)O[C@@H](C2)C)n(nc1C(F)(F)F)c1ccc(cn1)S(=O)(=O)N
  • InChi: 1S/C16H17F3N6O3S/c1-9-7-24(8-10(2)28-9)15-12(5-20)14(16(17,18)19)23-25(15)13-4-3-11(6-22-13)29(21,26)27/h3-4,6,9-10H,7-8H2,1-2H3,(H2,21,26,27)/t9-,10+
  • InChiKey: XDWAOQSLSFUTNW-AOOOYVTPSA-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
Canis lupus familiaris Cyclooxygenase-2 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0065 0.168 0.168
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0065 0.168 0.168
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0065 0.168 0.168
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0139 0.5823 0.5823
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0065 0.168 0.168
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0065 0.168 0.168
Schistosoma mansoni nAChR subunit 0.0065 0.168 0.168
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0059
Echinococcus multilocularis acetylcholinesterase 0.0213 1 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.004 0.0298 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0059
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0714 0.0714
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.2077 1
Brugia malayi Cation transporter family protein 0.0065 0.168 0.168
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0298 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.188 0.188
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Brugia malayi Blistered cuticle protein 3 0.0048 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Trichomonas vaginalis inositol monophosphatase, putative 0.004 0.0298 1
Schistosoma mansoni nAChR subunit 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0065 0.168 0.168
Schistosoma mansoni nAChR subunit 0.0065 0.168 0.168
Onchocerca volvulus 0.0036 0.0059 0.0102
Loa Loa (eye worm) LGC-31 protein 0.0065 0.168 0.168
Onchocerca volvulus 0.0065 0.168 0.2885
Onchocerca volvulus 0.0139 0.5823 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Echinococcus granulosus inositol monophosphatase 1 0.004 0.0298 0.0298
Brugia malayi Peroxidasin 0.0048 0.0714 0.0714
Onchocerca volvulus 0.0048 0.0714 0.1226
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0059
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0036 0.0061 0.5
Echinococcus multilocularis glycine receptor subunit beta 0.0065 0.168 0.168
Onchocerca volvulus 0.0139 0.5823 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0213 1 1
Echinococcus multilocularis neuroligin 0.0036 0.0059 0.0059
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0059 0.0059
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0036 0.0061 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0065 0.168 0.168
Loa Loa (eye worm) blistered cuticle protein 3 0.0048 0.0714 0.0714
Brugia malayi TAR-binding protein 0.0068 0.188 0.188
Schistosoma mansoni nAChR subunit 0.0065 0.168 0.168
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0065 0.168 0.168
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0065 0.168 0.168
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.2077 0.2077
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.2077 0.2077
Schistosoma mansoni acetylcholinesterase 0.0036 0.0059 0.0059
Schistosoma mansoni neuroligin 3 (S09 family) 0.0036 0.0059 0.0059
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0213 1 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0065 0.168 0.168
Schistosoma mansoni tar DNA-binding protein 0.0068 0.188 0.188
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0714 0.0714
Schistosoma mansoni inositol monophosphatase 0.004 0.0298 0.0298
Brugia malayi Carboxylesterase family protein 0.0036 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0059
Loa Loa (eye worm) ACC-1 protein 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0059
Schistosoma mansoni peroxidasin 0.0048 0.0714 0.0714
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0714 0.1226
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Brugia malayi Cation transporter family protein 0.0065 0.168 0.168
Schistosoma mansoni inositol monophosphatase 0.004 0.0298 0.0298
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0065 0.168 0.168
Echinococcus multilocularis para nitrobenzyl esterase 0.0036 0.0059 0.0059
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0714 0.0714
Onchocerca volvulus Peroxidase homolog 0.0048 0.0714 0.1226
Loa Loa (eye worm) hypothetical protein 0.0109 0.4143 0.4143
Loa Loa (eye worm) carboxylesterase 0.0036 0.0059 0.0059
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.2077 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.004 0.0298 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Onchocerca volvulus 0.0048 0.0714 0.1226
Echinococcus multilocularis carboxylesterase 5A 0.0213 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0065 0.168 0.168
Echinococcus granulosus neuroligin 0.0036 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0065 0.168 0.168
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0065 0.168 0.168
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0036 0.0059 0.0059
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0065 0.168 0.168
Echinococcus granulosus acetylcholinesterase 0.0213 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Echinococcus multilocularis peroxidasin 0.0048 0.0714 0.0714
Echinococcus granulosus glycine receptor subunit beta 0.0065 0.168 0.168
Echinococcus multilocularis transcription factor Dp 1 0.0042 0.0376 0.0376
Echinococcus granulosus acetylcholinesterase 0.0213 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0065 0.168 0.168
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0139 0.5823 0.5823
Schistosoma mansoni nAChR subunit 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0714 0.0714
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0065 0.168 0.168
Onchocerca volvulus 0.0036 0.0059 0.0102
Schistosoma mansoni BC026374 protein (S09 family) 0.0036 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Loa Loa (eye worm) carboxylesterase 0.0036 0.0059 0.0059
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0065 0.168 0.168
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0139 0.5823 0.5823
Loa Loa (eye worm) carboxylesterase 0.0213 1 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.188 0.188
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0065 0.168 0.168
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.004 0.0298 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0065 0.168 0.168
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.2077 0.2077
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.004 0.0298 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.2077 0.2077
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0065 0.168 0.168
Echinococcus granulosus glycine receptor subunit alpha 1 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Onchocerca volvulus Chorion peroxidase homolog 0.0048 0.0714 0.1226
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0065 0.168 0.168
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0059 0.0059
Echinococcus granulosus nAChR subunit 0.0065 0.168 0.168
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0065 0.168 0.168
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.188 0.188
Onchocerca volvulus 0.0065 0.168 0.2885
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Onchocerca volvulus 0.0139 0.5823 1
Echinococcus granulosus BC026374 protein S09 family 0.0036 0.0059 0.0059
Onchocerca volvulus 0.0048 0.0714 0.1226
Brugia malayi Carboxylesterase family protein 0.0036 0.0059 0.0059
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0065 0.168 0.168
Echinococcus granulosus glycine receptor subunit beta 0.0065 0.168 0.168
Onchocerca volvulus Peroxidase homolog 0.0048 0.0714 0.1226
Echinococcus multilocularis glycine receptor subunit beta 0.0065 0.168 0.168
Echinococcus granulosus transcription factor Dp 1 0.0042 0.0376 0.0376
Loa Loa (eye worm) RNA binding protein 0.0068 0.188 0.188
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.2077 1
Brugia malayi excitatory GABA receptor EXP-1A 0.0065 0.168 0.168
Schistosoma mansoni tar DNA-binding protein 0.0068 0.188 0.188
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0065 0.168 0.168
Entamoeba histolytica myo-inositol monophosphatase, putative 0.004 0.0298 0.1435
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0036 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0213 1 1
Brugia malayi Inositol-1 0.004 0.0298 0.0298
Onchocerca volvulus Dual oxidase homolog 0.0048 0.0714 0.1226
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0714 0.0714
Onchocerca volvulus 0.0036 0.0059 0.0102
Echinococcus granulosus carboxylesterase 5A 0.0213 1 1
Onchocerca volvulus Putative nachr subunit 0.0065 0.168 0.2885
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Echinococcus granulosus para nitrobenzyl esterase 0.0036 0.0059 0.0059
Schistosoma mansoni peroxidasin 0.0048 0.0714 0.0714
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0065 0.168 0.168
Loa Loa (eye worm) ACC-1 protein 0.0065 0.168 0.168
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0065 0.168 0.168
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0714 0.0714
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0065 0.168 0.168
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0065 0.168 0.168
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0065 0.168 0.168
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.188 0.188
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Onchocerca volvulus 0.0036 0.0059 0.0102
Brugia malayi Carboxylesterase family protein 0.0213 1 1
Echinococcus granulosus glycine receptor subunit alpha 1 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0139 0.5823 0.5823
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Echinococcus multilocularis tar DNA binding protein 0.0068 0.188 0.188
Brugia malayi hypothetical protein 0.0048 0.0714 0.0714
Onchocerca volvulus 0.0036 0.0059 0.0102
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Loa Loa (eye worm) inositol-1 0.004 0.0298 0.0298
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Brugia malayi Cation transporter family protein 0.0139 0.5823 0.5823
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0065 0.168 0.168
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0065 0.168 0.168
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0065 0.168 0.168
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.2077 1
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0065 0.168 0.168
Loa Loa (eye worm) hypothetical protein 0.0213 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.168 0.168
Schistosoma mansoni tar DNA-binding protein 0.0068 0.188 0.188
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0065 0.168 0.168
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.2077 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0059 0.0059
Loa Loa (eye worm) animal heme peroxidase 0.0048 0.0714 0.0714
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0065 0.168 0.168
Echinococcus multilocularis nAChR subunit 0.0065 0.168 0.168
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.2077 0.2077
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0065 0.168 0.168
Onchocerca volvulus Peroxidasin homolog 0.0048 0.0714 0.1226
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0036 0.0059 0.0059
Brugia malayi hypothetical protein 0.0036 0.0059 0.0059
Brugia malayi Carboxylesterase family protein 0.0036 0.0059 0.0059
Echinococcus multilocularis acetylcholinesterase 0.0213 1 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0065 0.168 0.168
Schistosoma mansoni gliotactin 0.0036 0.0059 0.0059
Brugia malayi Carboxylesterase family protein 0.0036 0.0059 0.0059
Echinococcus multilocularis BC026374 protein (S09 family) 0.0036 0.0059 0.0059
Echinococcus multilocularis inositol monophosphatase 1 0.004 0.0298 0.0298
Brugia malayi RNA binding protein 0.0068 0.188 0.188
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0065 0.168 0.168
Echinococcus granulosus peroxidasin 0.0048 0.0714 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0068 0.188 0.188
Loa Loa (eye worm) hypothetical protein 0.0048 0.0714 0.0714
Schistosoma mansoni nAChR subunit 0.0065 0.168 0.168
Onchocerca volvulus 0.0065 0.168 0.2885
Brugia malayi Animal haem peroxidase family protein 0.0048 0.0714 0.0714
Schistosoma mansoni nAChR subunit 0.0065 0.168 0.168
Loa Loa (eye worm) TAR-binding protein 0.0068 0.188 0.188

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.9 uM Inhibitory activity against COX2 in canine whole blood ChEMBL. 16275075
IC50 (binding) = 7.9 uM Inhibitory activity against COX2 in canine whole blood ChEMBL. 16275075
IC50 (binding) > 50 uM Inhibitory activity against COX1 in canine whole blood ChEMBL. 16275075
IC50 (binding) > 50 uM Inhibitory activity against COX1 in canine whole blood ChEMBL. 16275075
Ratio IC50 (binding) > 6.3 Selectivity of COX1 over COX2 in canine whole blood assay ChEMBL. 16275075

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

1 literature reference was collected for this gene.

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