Detailed information for compound 35118

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 372.811 | Formula: C14H18ClF3NO3S-
  • H donors: 1 H acceptors: 2 LogP: 4.66 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN[C@@H]1CCc2c(C1)cccc2OS(=O)(=O)C(F)(F)F.[Cl-]
  • InChi: 1S/C14H18F3NO3S.ClH/c1-2-8-18-11-6-7-12-10(9-11)4-3-5-13(12)21-22(19,20)14(15,16)17;/h3-5,11,18H,2,6-9H2,1H3;1H/p-1/t11-;/m1./s1
  • InChiKey: MGUKPLVYJHFUFY-RFVHGSKJSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptide Y receptor 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptide receptor A26 0.003 0.0012 0.0012
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.003 0.0012 0.0012
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) follicle stimulating hormone receptor 0.003 0.0012 0.0012
Echinococcus multilocularis biogenic amine (5HT) receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis G protein coupled receptor 139 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptide s receptor 0.003 0.0012 0.0012
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0072 0.0255 0.0243
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Echinococcus multilocularis neuropeptide receptor A26 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Mycobacterium tuberculosis Hypothetical protein 0.0447 0.2448 0.2423
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Brugia malayi Dihydrofolate reductase 0.1741 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.003 0.0012 0.0012
Onchocerca volvulus 0.094 0.5325 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.0033 0.003 0.003
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptides capa receptor 0.003 0.0012 0.0012
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.003 0.0012 0.0012
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.003 0.0012 0.0012
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Echinococcus multilocularis G-protein coupled receptor, putative 0.003 0.0012 0.0012
Echinococcus multilocularis neuropeptides capa receptor 0.003 0.0012 0.0012
Brugia malayi Thrombospondin type 1 domain containing protein 0.0072 0.0255 0.0243
Echinococcus granulosus tm gpcr rhodopsin 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptide receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.094 0.5325 0.5319
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus 7tm_1 domain containing protein 0.003 0.0012 0.0012
Echinococcus granulosus g protein coupled receptor 0.003 0.0012 0.0012
Echinococcus granulosus rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Onchocerca volvulus 0.0072 0.0255 0.0457
Echinococcus multilocularis neuropeptide Y receptor 0.003 0.0012 0.0012
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.003 0.0012 0.0012
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1673 0.9607 1
Echinococcus granulosus sex peptide receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.003 0.0012 0.0012
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1741 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus tm gpcr rhodopsin 0.003 0.0012 0.0012
Echinococcus granulosus G protein coupled receptor 139 0.003 0.0012 0.0012
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.003 0.0019
Loa Loa (eye worm) melatonin receptor type 1A 0.003 0.0012 0.0012
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.003 0.0019
Echinococcus granulosus tachykinin peptides receptor 99D 0.003 0.0012 0.0012
Brugia malayi thymidylate synthase 0.094 0.5325 0.5319
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Brugia malayi hypothetical protein 0.0447 0.2448 0.2439
Echinococcus granulosus fmrfamide receptor 0.003 0.0012 0.0012
Echinococcus multilocularis dro:myosuppressin receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0151 0.0721 0.0691
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1673 0.9607 0.5
Echinococcus multilocularis neuropeptide Y receptor 0.003 0.0012 0.0012
Echinococcus multilocularis tachykinin peptides receptor 99D 0.003 0.0012 0.0012
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.003 0.0019
Echinococcus granulosus serotonin receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) neuropeptide F receptor 0.003 0.0012 0.0012
Echinococcus granulosus g-protein coupled receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.003 0.0012 0.0012
Chlamydia trachomatis dihydrofolate reductase 0.1741 1 0.5
Echinococcus granulosus biogenic amine 5HT receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Onchocerca volvulus 0.0033 0.003 0.0035
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis thymidylate synthase 0.094 0.5325 0.5325
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis fmrfamide receptor 0.003 0.0012 0.0012
Echinococcus granulosus biogenic amine 5HT receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0151 0.0721 1
Echinococcus granulosus dro:myosuppressin receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptide receptor 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptide Y receptor 0.003 0.0012 0.0012
Echinococcus multilocularis dihydrofolate reductase 0.1741 1 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.003 0.003
Mycobacterium ulcerans thymidylate synthase 0.094 0.5325 0.531
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1673 0.9607 0.5
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0072 0.0255 0.0255
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Echinococcus granulosus rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.003 0.0012 0.0012
Echinococcus multilocularis g protein coupled receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) neuropeptide F receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus peptide allatostatin:somatostatin 0.003 0.0012 0.0012
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.003 0.0012 0.0012
Echinococcus multilocularis sex peptide receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) dihydrofolate reductase 0.1741 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.003 0.0012 0.0012
Echinococcus granulosus somatostatin receptor 0.003 0.0012 0.0012
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.003 0.0012 0.0012
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0151 0.0721 0.0691
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1673 0.9607 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1741 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Echinococcus multilocularis neuropeptides capa receptor 0.003 0.0012 0.0012
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Echinococcus multilocularis alpha 1A adrenergic receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Onchocerca volvulus 0.0033 0.003 0.0035
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis orexin receptor type 2 0.003 0.0012 0.0012
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Echinococcus multilocularis fmrfamide receptor 0.003 0.0012 0.0012
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.003 0.0012 0.0012
Echinococcus multilocularis somatostatin receptor 0.003 0.0012 0.0012
Echinococcus multilocularis g protein coupled receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0033 0.003 0.0019
Echinococcus multilocularis rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) G-protein coupled receptor 0.003 0.0012 0.0012
Echinococcus granulosus orexin receptor type 2 0.003 0.0012 0.0012
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Echinococcus granulosus allatostatin A receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) TYRA-2 protein 0.003 0.0012 0.0012
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.0033 0.003 0.003
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis g protein coupled receptor 0.003 0.0012 0.0012
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.003 0.0012 0.0012
Echinococcus multilocularis serotonin receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.003 0.0012 0.0012
Echinococcus granulosus g protein coupled receptor 0.003 0.0012 0.0012
Echinococcus granulosus rhodopsin orphan GPCR 0.003 0.0012 0.0012
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.003 0.0012 0.0012
Echinococcus multilocularis neuropeptide receptor 0.003 0.0012 0.0012
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.094 0.5325 0.531
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis g-protein coupled receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Loa Loa (eye worm) G-protein coupled receptor 0.003 0.0012 0.0012
Echinococcus granulosus 7TM GPCR rhodopsin 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus alpha 1A adrenergic receptor 0.003 0.0012 0.0012
Echinococcus granulosus tm gpcr rhodopsin 0.003 0.0012 0.0012
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1673 0.9607 0.5
Echinococcus multilocularis neuropeptide FF receptor 2 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus rhodopsin orphan GPCR 0.003 0.0012 0.0012
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.003 0.0012 0.0012
Schistosoma mansoni dihydrofolate reductase 0.1741 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.003 0.0012 0.0012
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Echinococcus granulosus g protein coupled receptor 0.003 0.0012 0.0012
Echinococcus granulosus neuropeptides capa receptor 0.003 0.0012 0.0012
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Echinococcus granulosus thymidylate synthase 0.094 0.5325 0.5325
Echinococcus granulosus dihydrofolate reductase 0.1741 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0033 0.003 0.003
Echinococcus multilocularis allatostatin A receptor 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1741 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.094 0.5325 0.531
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.003 0.0012 0.0012
Echinococcus multilocularis serotonin receptor 0.003 0.0012 0.0012
Echinococcus multilocularis neuropeptide receptor 0.003 0.0012 0.0012
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1673 0.9607 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Echinococcus granulosus thyrotropin releasing hormone receptor 0.003 0.0012 0.0012
Echinococcus granulosus rhodopsin orphan GPCR 0.003 0.0012 0.0012
Echinococcus granulosus rhodopsin orphan GPCR 0.003 0.0012 0.0012
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0033 0.003 0.0019
Echinococcus multilocularis neuropeptide s receptor 0.003 0.0012 0.0012
Onchocerca volvulus 0.0033 0.0032 0.0038
Loa Loa (eye worm) hypothetical protein 0.003 0.0012 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0447 0.2448 0.5
Loa Loa (eye worm) thymidylate synthase 0.094 0.5325 0.5325

Activities

Activity type Activity value Assay description Source Reference
Control (functional) = 78 % Half-minimal decrease in the accumulation of DOPA (3,4-dihydroxyphenylalanine) in non pretreated rat limbic brainat dose 25 microM/kg ChEMBL. 7731017
Control (functional) = 83 % Half-minimal decrease in the accumulation of 5-HTP (5-Hydroxytryptophan) in non pretreated rat striatal brain at dose 25 microM/kg ChEMBL. 7731017
Control (functional) = 98 % Half-minimal decrease in the accumulation of DOPA (3,4-dihydroxyphenylalanine) in non pretreated rat striatal brain at dose 25 microM/kg ChEMBL. 7731017
Control (functional) = 101 % In vitro binding affinity towards 5-hydroxytryptamine 1D receptor beta by using [3H]-5-HT as radioligand ChEMBL. 7731017
Control (functional) = 130 % post-synaptic activity was determined by locomotor activity (LMA) in Non pretreated rats ChEMBL. 7731017
Ki (binding) = 120 nM In vitro binding affinity towards Dopamine receptor D3 by using [3H]-spiperone as radioligand ChEMBL. 7731017
Ki (binding) > 1000 nM In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by using [3H]-8-OH-DPAT as radioligand ChEMBL. 7731017
Ki (binding) > 1500 nM In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]-5-HT as radioligand ChEMBL. 7731017
Ki (binding) > 1500 nM In vitro binding affinity towards 5-hydroxytryptamine 1D receptor alpha by using [3H]-5-HT as radioligand ChEMBL. 7731017
Ki (binding) > 3800 nM In vitro binding affinity towards Dopamine receptor D2 by using [3H]-U-86,170 as radioligand ChEMBL. 7731017
No. of rats with 5-HT syndrome (functional) = 0 behavioral syndrome(flat body posture and forepaw treading) at 25 mg/Kg ChEMBL. 7731017

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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