Detailed information for compound 1723003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.487 | Formula: C23H22F6N2O4S
  • H donors: 0 H acceptors: 3 LogP: 5.4 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccccc1OC(F)(F)F)N1CCC(CC1)N(S(=O)(=O)c1cccc(c1)C(F)(F)F)C1CC1
  • InChi: 1S/C23H22F6N2O4S/c24-22(25,26)15-4-3-5-18(14-15)36(33,34)31(16-8-9-16)17-10-12-30(13-11-17)21(32)19-6-1-2-7-20(19)35-23(27,28)29/h1-7,14,16-17H,8-13H2
  • InChiKey: YNPRATQODWQQPG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium channel, voltage-dependent, N type, alpha 1B subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense calcium channel protein, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage-dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Muscle calcium channel subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav2A Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated cation channel Get druggable targets OG5_126791 All targets in OG5_126791
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
Brugia malayi Peptidase family M1 containing protein 0.0071 0.1063 0.1063
Loa Loa (eye worm) latrophilin receptor protein 2 0.0085 0.1386 0.2464
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Loa Loa (eye worm) hypothetical protein 0.0046 0.0486 0.0865
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0207 0.1952
Brugia malayi hypothetical protein 0.0026 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0046 0.0486 0.0865
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0085 0.1386 0.3988
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0207 0.0566
Loa Loa (eye worm) camk/mapkapk/mapkapk protein kinase 0.0175 0.3474 0.6178
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0207 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0207 0.0597
Echinococcus granulosus aminopeptidase N 0.0071 0.1063 0.3059
Echinococcus granulosus voltage dependent calcium channel 0.0116 0.2113 0.6082
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0116 0.2113 0.6082
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0031 0.1492
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0046 0.0486 0.14
Echinococcus multilocularis sodium channel protein 0.0049 0.0564 0.1625
Leishmania major hypothetical protein, conserved 0.0026 0.0031 0.0291
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0207 0.1952
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0031 0.1492
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.2113 0.6082
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0207 0.0597
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0085 0.1386 0.3988
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0207 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0031 0.0291
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0085 0.1386 0.3988
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0207 0.0597
Loa Loa (eye worm) calcium channel 0.0116 0.2113 0.3757
Schistosoma mansoni hypothetical protein 0.0085 0.1386 0.3783
Loa Loa (eye worm) hypothetical protein 0.0026 0.0031 0.0055
Trypanosoma brucei Aminopeptidase M1, putative 0.0071 0.1063 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0268 0.5624 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0049 0.0564 0.1625
Brugia malayi isocitrate dehydrogenase 0.0034 0.0207 0.0207
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0116 0.2113 0.2113
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0071 0.1063 1
Schistosoma mansoni serine/threonine protein kinase 0.0175 0.3474 0.9487
Brugia malayi hypothetical protein 0.0071 0.1063 0.1063
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0046 0.0486 0.4578
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0071 0.1063 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0207 1
Onchocerca volvulus 0.0071 0.1063 1
Loa Loa (eye worm) aminopeptidase N 0.0071 0.1063 0.189
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0207 0.0597
Trypanosoma cruzi Aminopeptidase M1, putative 0.0071 0.1063 1
Brugia malayi Peptidase family M1 containing protein 0.0071 0.1063 0.1063
Brugia malayi Calcitonin receptor-like protein seb-1 0.0268 0.5624 0.5624
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0071 0.1063 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Mycobacterium ulcerans aminopeptidase N PepN 0.0071 0.1063 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0071 0.1063 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0085 0.1386 0.3988
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0268 0.5624 0.5624
Loa Loa (eye worm) hypothetical protein 0.0046 0.0486 0.0865
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.2113 0.6082
Entamoeba histolytica aminopeptidase, putative 0.0071 0.1063 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0031 0.1492
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0071 0.1063 0.2902
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0207 0.0207
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0071 0.106 0.9971
Brugia malayi latrophilin 2 splice variant baaae 0.0183 0.3662 0.3662
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0031 0.1492
Loa Loa (eye worm) hypothetical protein 0.0268 0.5624 1
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.2113 0.6082
Echinococcus granulosus MAP kinase activated protein kinase 2 0.0175 0.3474 1
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0071 0.106 0.9971
Echinococcus multilocularis GPCR, family 2 0.0085 0.1386 0.3988
Echinococcus granulosus GPCR family 2 0.0085 0.1386 0.3988
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0071 0.1063 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Loa Loa (eye worm) hypothetical protein 0.0085 0.1386 0.2464
Schistosoma mansoni hypothetical protein 0.0085 0.1386 0.3783
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0071 0.1063 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0207 0.1952
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0085 0.1386 0.1386
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0207 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Loa Loa (eye worm) hypothetical protein 0.0116 0.2113 0.3757
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0071 0.1063 0.3059
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.2113 0.6082
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0207 0.1952
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0116 0.2113 0.6082
Trypanosoma cruzi aminopeptidase, putative 0.0071 0.1063 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0071 0.1063 0.2902
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0207 0.1952
Brugia malayi Latrophilin receptor protein 2 0.0085 0.1386 0.1386
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.2113 0.6082
Loa Loa (eye worm) hypothetical protein 0.0183 0.3662 0.6512
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0207 0.0597
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.2113 0.6082
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0046 0.0486 0.1328
Schistosoma mansoni hypothetical protein 0.0085 0.1386 0.3783
Schistosoma mansoni hypothetical protein 0.0085 0.1386 0.3783
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0207 0.0597
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0116 0.2113 0.6082
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0207 0.0369
Brugia malayi map kinase activated protein kinase protein 2 0.0175 0.3474 0.3474
Schistosoma mansoni hypothetical protein 0.0183 0.3662 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0071 0.1063 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0207 0.5
Onchocerca volvulus 0.0071 0.1063 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0116 0.2113 0.577
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0031 0.0291
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0071 0.1063 0.3059
Echinococcus multilocularis aminopeptidase N 0.0071 0.1063 0.3059
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0116 0.2113 0.577
Echinococcus multilocularis MAP kinase activated protein kinase 2 0.0175 0.3474 1
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0031 0.0291
Schistosoma mansoni voltage-gated cation channel 0.0116 0.2113 0.577

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12 uM Inhibition of Cav2.2 expressed HEK293 cells assessed as inhibition of calcium flux by FLIPR assay in presence of 30 mM of potassium ChEMBL. 23098566
Inhibition (binding) = 21 % Displacement of [35S]-MK-0499 from human ERG at 1 uM ChEMBL. 23098566
Inhibition (binding) = 75 % Displacement of [35S]-MK-0499 from human ERG at 10 uM ChEMBL. 23098566

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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