Detailed information for compound 1969064

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.447 | Formula: C22H24F2N4O4
  • H donors: 4 H acceptors: 3 LogP: 1.74 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN1Cc2ccc(cc2NC1=O)NC(=O)N[C@@H]1C[C@](C)(Oc2c1cccc2)C(F)F
  • InChi: 1S/C22H24F2N4O4/c1-22(19(23)24)11-17(15-4-2-3-5-18(15)32-22)26-20(30)25-14-7-6-13-12-28(8-9-29)21(31)27-16(13)10-14/h2-7,10,17,19,29H,8-9,11-12H2,1H3,(H,27,31)(H2,25,26,30)/t17-,22+/m1/s1
  • InChiKey: ZNTQFASQXCHCRV-VGSWGCGISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL No 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
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Loa Loa (eye worm) heat shock protein 90 0.0042 0.1336 0.1336
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1333 0.195
Giardia lamblia Heat shock protein HSP 90-alpha 0.0042 0.1336 1
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Onchocerca volvulus 0.0223 1 1
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Schistosoma mansoni heat shock protein 0.0042 0.1336 0.1955
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.1333 0.195
Schistosoma mansoni heat shock protein 0.0042 0.1336 0.1955
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0002
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0042 0.1333 0.1333
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Echinococcus granulosus geminin 0.0157 0.6833 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0001 0.0002
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0419 0.3133
Brugia malayi isocitrate dehydrogenase 0.0015 0.0001 0.0001
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Trypanosoma brucei PAB1-binding protein , putative 0.0023 0.0419 0.3133
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Trypanosoma cruzi heat shock protein 90, putative 0.0042 0.1336 1
Plasmodium falciparum heat shock protein 90, putative 0.0025 0.0483 0.0686
Trypanosoma brucei Heat shock protein 83, putative 0.0042 0.1336 1
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Plasmodium vivax ataxin-2 like protein, putative 0.0023 0.0419 0.0596
Trypanosoma cruzi heat shock protein, putative 0.0028 0.0652 0.4877
Schistosoma mansoni hypothetical protein 0.0033 0.0898 0.1315
Loa Loa (eye worm) endoplasmin 0.0042 0.1336 0.1336
Schistosoma mansoni heat shock protein 0.0028 0.0652 0.0954
Echinococcus granulosus endoplasmin 0.004 0.1211 0.1772
Echinococcus multilocularis heat shock protein 0.0042 0.1336 0.1955
Echinococcus multilocularis heat shock protein 75 kDa, mitochondrial 0.0028 0.0652 0.0954
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Brugia malayi Endoplasmin precursor 0.0042 0.1336 0.1336
Entamoeba histolytica hypothetical protein 0.0033 0.0898 0.36
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.004 0.1211 0.5
Entamoeba histolytica heat shock protein 90, putative 0.0042 0.1336 1
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Toxoplasma gondii Hsp90 domain-containing protein 0.0161 0.702 1
Brugia malayi hypothetical protein 0.0033 0.0898 0.0898
Trypanosoma cruzi Heat shock protein 83, putative 0.0042 0.1336 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0042 0.1333 0.1333
Mycobacterium ulcerans heat shock protein 90 0.004 0.1211 0.5
Trypanosoma brucei heat shock protein 90, putative 0.0042 0.1336 1
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Plasmodium falciparum heat shock protein 90, putative 0.0161 0.702 1
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.004 0.1211 0.5
Plasmodium vivax endoplasmin, putative 0.0042 0.1336 0.1902
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1333 0.195
Plasmodium vivax heat shock protein, putative 0.0161 0.702 1
Trypanosoma cruzi heat shock protein 85, putative 0.0042 0.1336 1
Echinococcus multilocularis geminin 0.0157 0.6833 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0223 1 1
Echinococcus granulosus heat shock protein 75 kDa mitochondrial 0.0028 0.0652 0.0954
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0033 0.0898 0.1315
Schistosoma mansoni hypothetical protein 0.0157 0.6833 1
Trypanosoma cruzi heat shock protein 90, putative 0.0018 0.0152 0.1128
Plasmodium vivax heat shock protein 90, putative 0.0028 0.0652 0.0928
Loa Loa (eye worm) hypothetical protein 0.0046 0.1515 0.1515
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.1333 0.195
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Trypanosoma cruzi heat shock protein 85, putative 0.0036 0.1042 0.7795
Toxoplasma gondii heat shock protein 75, putative 0.0028 0.0652 0.0928
Loa Loa (eye worm) hypothetical protein 0.0023 0.0419 0.0419
Mycobacterium tuberculosis Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G) 0.004 0.1211 1
Echinococcus multilocularis heat shock protein 90 0.0042 0.1336 0.1955
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0419 0.0596
Toxoplasma gondii heat shock protein HSP90 0.0042 0.1336 0.1902
Loa Loa (eye worm) MH2 domain-containing protein 0.0111 0.4607 0.4607
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0002
Plasmodium vivax heat shock protein 86, putative 0.0042 0.1336 0.1902
Leishmania major heat shock protein, putative 0.0028 0.0652 0.4877
Trypanosoma brucei heat shock protein 84, putative 0.0028 0.0652 0.4877
Leishmania major hypothetical protein, conserved 0.0023 0.0419 0.3133
Brugia malayi MH2 domain containing protein 0.0111 0.4607 0.4607
Schistosoma mansoni transcription factor LCR-F1 0.0033 0.0898 0.1315
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0419 0.0596
Echinococcus granulosus heat shock protein 0.0042 0.1336 0.1955
Trichomonas vaginalis heat shock protein, putative 0.0031 0.0777 0.345
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0001 0.0001
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Brugia malayi heat shock protein 90 0.0042 0.1336 0.1336
Treponema pallidum heat shock protein 90 0.004 0.1211 0.5
Trichomonas vaginalis heat shock protein, putative 0.004 0.1211 0.8533
Brugia malayi Hsp90 protein 0.0028 0.0652 0.0652
Brugia malayi hypothetical protein 0.0023 0.0419 0.0419
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.1515 0.1515
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0042 0.1333 0.195
Trichomonas vaginalis heat shock protein, putative 0.0036 0.1042 0.655
Plasmodium falciparum endoplasmin, putative 0.0031 0.0777 0.1106
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0042 0.1333 0.195
Entamoeba histolytica hypothetical protein 0.0033 0.0898 0.36
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0419 0.3133
Trypanosoma cruzi heat shock protein 90, putative 0.0036 0.1042 0.7795
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.1515 0.1515
Toxoplasma gondii heat shock protein 90, putative 0.0042 0.1336 0.1902
Echinococcus multilocularis endoplasmin 0.004 0.1211 0.1772
Loa Loa (eye worm) transcription factor SMAD2 0.0111 0.4607 0.4607
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0036 0.1042 0.1524
Giardia lamblia Grp94/Hsp90 0.004 0.1211 0.5748
Trypanosoma cruzi heat shock protein 85, putative 0.0042 0.1336 1
Trichomonas vaginalis endoplasmin, putative 0.0031 0.0777 0.345
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0001 0.0001
Plasmodium falciparum heat shock protein 90 0.0042 0.1336 0.1902
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Echinococcus granulosus heat shock protein 90 0.0036 0.1042 0.1524
Entamoeba histolytica heat shock protein 90, putative 0.0042 0.1336 1
Brugia malayi hypothetical protein 0.0015 0.0022 0.0022
Toxoplasma gondii LsmAD domain-containing protein 0.0023 0.0419 0.0596
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0001 0.0002
Loa Loa (eye worm) hypothetical protein 0.0032 0.0814 0.0814
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Trypanosoma brucei heat shock protein 90, putative 0.0042 0.1336 1
Loa Loa (eye worm) heat shock protein 75 0.0028 0.0652 0.0652
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0046 0.1515 0.1515
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0001 0.0002
Schistosoma mansoni endoplasmin 0.0042 0.1336 0.1955
Brugia malayi latrophilin 2 splice variant baaae 0.0032 0.0814 0.0814
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0033 0.0898 0.1315
Schistosoma mansoni hypothetical protein 0.0157 0.6833 1
Trichomonas vaginalis heat shock protein, putative 0.0042 0.1336 1
Entamoeba histolytica hypothetical protein 0.0033 0.0898 0.36
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0042 0.1333 0.195
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0002
Schistosoma mansoni hypothetical protein 0.0032 0.0814 0.1191
Schistosoma mansoni endoplasmin 0.0042 0.1336 0.1955
Trichomonas vaginalis heat shock protein, putative 0.004 0.1211 0.8533
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Trypanosoma cruzi heat shock protein 85, putative 0.0042 0.1336 1
Trypanosoma brucei heat shock protein, putative 0.0042 0.1336 1
Echinococcus granulosus heat shock protein 90 0.0042 0.1336 0.1955
Leishmania major heat shock protein 83-1 0.0042 0.1336 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0001 0.0002
Echinococcus multilocularis heat shock protein 90 0.0036 0.1042 0.1524
Leishmania major lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative 0.004 0.1211 0.9062
Entamoeba histolytica hypothetical protein 0.0033 0.0898 0.36

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 590 nM BindingDB_Patents: Activation Assay. The cDNA for human TRPV1 (hTRPV1) was isolated by reverse transcriptase-polymerase chain reaction (RT-PCR) from human small intestine poly A+ RNA supplied by Clontech (Palo Alto, Calif.) using primers designed surrounding the initiation and termination codons identical to the published sequences (Hayes et al. Pain 2000, 88, 205-215). The resulting cDNA PCR products were subcloned into pCIneo mammalian expression vector (Promega) and fully sequenced using fluorescent dye-terminator reagents (Prism, PerkinElmer Applied Biosystems Division) and a PerkinElmer Applied Biosystems Model 373 DNA sequencer or Model 310 genetic analyzer. Expression plasmids encoding the hTRPV1 cDNA were transfected into HEK293 cells using Lipofectamine. Forty-eight hours after transfection, the neomycin-resistant cells were selected with growth medium containing 800 ug/mL Geneticin (Life Technologies, formerly Gibco BRL). Surviving individual colonies were isolated and screened for TRPV1 activity. ChEMBL. No reference

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

No literature references available for this target.

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