Detailed information for compound 1998759

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.394 | Formula: C17H25F4N3O
  • H donors: 2 H acceptors: 2 LogP: 3.38 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H](C(C)C)NCc1nc(ccc1F)N1CCC(CC1)C(F)(F)F
  • InChi: 1S/C17H25F4N3O/c1-11(2)15(10-25)22-9-14-13(18)3-4-16(23-14)24-7-5-12(6-8-24)17(19,20)21/h3-4,11-12,15,22,25H,5-10H2,1-2H3/t15-/m0/s1
  • InChiKey: QDWDQSZBEYQTOW-HNNXBMFYSA-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 3 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
Plasmodium vivax sphingomyelin synthase 1, putative 0.0058 0.0406 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.005 0.0331 0.8162
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0058 0.0406 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.005 0.0331 0.8162
Schistosoma mansoni multidrug resistance protein 0.0016 0.0005 0.0128
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.005 0.0331 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0326 0.8035
Entamoeba histolytica P-glycoprotein-2, putative 0.005 0.0331 0.0331
Brugia malayi ABC transporter transmembrane region family protein 0.0016 0.0005 0.0128
Schistosoma mansoni multidrug resistance protein 0.005 0.0331 0.8162
Loa Loa (eye worm) ABC transporter 0.0016 0.0005 0.0128
Trypanosoma brucei ceramide phosphorylethanolamine synthase 0.0058 0.0406 0.0793
Loa Loa (eye worm) hypothetical protein 0.0058 0.0406 1
Trichomonas vaginalis ABC transporter, putative 0.005 0.0331 0.8162
Schistosoma mansoni multidrug resistance protein 0.0016 0.0005 0.0128
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.005 0.0331 0.8162
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.005 0.0331 0.5
Entamoeba histolytica P-glycoprotein 5, putative 0.005 0.0331 0.0331
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0549 0.5062 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0035 0.0188 0.4631
Schistosoma mansoni multidrug resistance protein 0.005 0.0331 0.8162
Schistosoma mansoni multidrug resistance protein 0.0016 0.0005 0.0128
Loa Loa (eye worm) hypothetical protein 0.0058 0.0406 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0128
Giardia lamblia Multidrug resistance-associated protein 1 0.0016 0.0005 1
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0016 0.0005 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Brugia malayi hypothetical protein 0.0016 0.0005 0.0128
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 3 0.0058 0.0406 1
Echinococcus granulosus ATP binding cassette sub family B 0.0016 0.0005 0.0128
Entamoeba histolytica P-glycoprotein-5 0.005 0.0331 0.0331
Echinococcus multilocularis ATP binding cassette sub family B 0.005 0.0326 0.8009
Trichomonas vaginalis ABC transporter, putative 0.005 0.0331 0.8162
Brugia malayi ABC transporter 0.0016 0.0005 0.0128
Giardia lamblia ABC transporter, putative 0.0016 0.0005 1
Mycobacterium ulcerans component linked with the assembly of cytochrome transport transmembrane ATP-binding protein ABC transporter CydD 0.0016 0.0005 0.5
Mycobacterium leprae PROBABLE DRUGS-TRANSPORT TRANSMEMBRANE ATP-BINDING PROTEIN ABC TRANSPORTER 0.0016 0.0005 0.5
Entamoeba histolytica hypothetical protein 0.0058 0.0406 0.0406
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0128
Giardia lamblia Multidrug resistance-associated protein 1 0.0016 0.0005 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0406 1
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0058 0.0406 1
Trichomonas vaginalis ABC transporter, putative 0.005 0.0331 0.8162
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.005 0.0331 0.8162
Entamoeba histolytica P-glycoprotein-2 0.005 0.0331 0.0331
Brugia malayi ABC transporter family protein 0.0016 0.0005 0.0128
Onchocerca volvulus 0.005 0.0331 0.5
Schistosoma mansoni spingomyelin synthetase-related 0.0058 0.0406 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.005 0.0331 0.8162
Brugia malayi ABC transporter family protein 0.005 0.0331 0.8162
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0058 0.0406 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0016 0.0005 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.005 0.0331 0.8162
Brugia malayi multidrug Resistance Protein family member (mrp-5), putative 0.0016 0.0005 0.0128
Echinococcus granulosus multidrug resistance associated protein 1 0.0016 0.0005 0.0128
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.0406 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.005 0.0331 0.8162
Schistosoma mansoni smdr1 0.0016 0.0005 0.0128
Entamoeba histolytica hypothetical protein 0.0058 0.0406 0.0406
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.005 0.0331 0.8138
Entamoeba histolytica multidrug resistance protein, putative 0.0016 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0058 0.0406 1
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.005 0.0331 0.8138
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.005 0.0331 0.0645
Entamoeba histolytica P-glycoprotein-2 0.005 0.0331 0.0331
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.005 0.0331 0.8162
Plasmodium vivax multidrug resistance protein 1, putative 0.005 0.0331 0.8138
Wolbachia endosymbiont of Brugia malayi ABC-type multidrug transport system, ATPase and permease component 0.0016 0.0005 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.005 0.0331 0.8138
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0016 0.0005 0.5
Trichomonas vaginalis ABC transporter, half transporter, putative 0.005 0.0331 0.8162
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.005 0.0331 0.8162
Entamoeba histolytica hypothetical membrane-spanning protein 0.0058 0.0406 0.0406
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0058 0.0406 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Entamoeba histolytica P-glycoprotein 6, putative 0.0016 0.0005 0.0005
Loa Loa (eye worm) ABC transporter 0.0016 0.0005 0.0128
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0058 0.0406 1
Brugia malayi multidrug resistance related protein 1 0.0016 0.0005 0.0128
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.005 0.0331 0.8138
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.005 0.0331 0.8162
Mycobacterium ulcerans drugs-transport transmembrane ATP-binding protein ABC transporter 0.0016 0.0005 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Loa Loa (eye worm) hypothetical protein 0.005 0.0331 0.8162
Trypanosoma cruzi sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0549 0.5062 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0406 1
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0016 0.0005 0.5
Brugia malayi ABC transporter family protein 0.0016 0.0005 0.0128
Plasmodium vivax sphingomyelin synthase 2, putative 0.0058 0.0406 1
Trichomonas vaginalis hypothetical protein 0.0058 0.0406 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0331 0.8162
Schistosoma mansoni multidrug resistance protein 0.0016 0.0005 0.0128
Brugia malayi Phosphatidylcholine:ceramide cholinephosphotransferase 1 0.0058 0.0406 1
Echinococcus granulosus ATP binding cassette sub family B 0.0016 0.0005 0.0128
Plasmodium falciparum sphingomyelin synthase 1, putative 0.0058 0.0406 1
Echinococcus granulosus multidrug resistance protein 1 0.005 0.0331 0.8162
Entamoeba histolytica hypothetical protein 0.0058 0.0406 0.0406
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.005 0.0331 0.8162
Trichomonas vaginalis ABC transporter, putative 0.005 0.0331 0.8162
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.005 0.0331 0.8162
Entamoeba histolytica hypothetical protein 0.0058 0.0406 0.0406
Entamoeba histolytica P-glyco protein 6, putative 0.005 0.0331 0.0331
Trichomonas vaginalis abcb9, putative 0.005 0.0331 0.8162
Trichomonas vaginalis taga, putative 0.005 0.0331 0.8162
Trichomonas vaginalis abcb9, putative 0.005 0.0331 0.8162
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.005 0.0331 0.8138
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Leishmania major phosphatidylcholine:ceramide cholinephosphotransferase 2 0.0549 0.5062 1
Entamoeba histolytica hypothetical protein 0.0058 0.0406 0.0406
Entamoeba histolytica P-glycoprotein 6, putative 0.0016 0.0005 0.0005
Schistosoma mansoni ATP-binding cassette sub-family B member 7 mitochondrial precursor (abc7) 0.0016 0.0005 0.0128
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.005 0.0331 0.8162
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.005 0.0331 0.8138
Plasmodium falciparum sphingomyelin synthase 2, putative 0.0058 0.0406 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0005 0.0128
Entamoeba histolytica P-glycoprotein-1 0.005 0.0331 0.0331
Brugia malayi P-glycoprotein-like protein 0.0016 0.0005 0.0128
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.005 0.0331 0.8138
Plasmodium falciparum multidrug resistance protein 1 0.005 0.0331 0.8138
Trypanosoma brucei inositol phosphorylceramide synthase 0.0058 0.0406 0.0793
Echinococcus granulosus multidrug resistance protein 1 0.0035 0.0188 0.4631
Echinococcus granulosus sphingomyelin synthase protein 1 0.0058 0.0406 1
Entamoeba histolytica ABC transporter, putative 0.0016 0.0005 0.0005
Echinococcus granulosus multidrug resistance protein 1 0.0035 0.0188 0.4631
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.005 0.0331 0.8162
Echinococcus multilocularis multidrug resistance protein 1 0.005 0.0331 0.8138
Echinococcus granulosus multidrug resistance protein 1 0.005 0.0331 0.8162
Echinococcus granulosus multidrug resistance protein 1 0.005 0.0331 0.8162
Brugia malayi multidrug resistance protein 3 0.005 0.0331 0.8162
Echinococcus multilocularis multidrug resistance protein 1 0.0035 0.0188 0.4562
Brugia malayi ABC transporter transmembrane region family protein 0.0016 0.0005 0.0128
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0549 0.5062 1
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0058 0.0406 1
Giardia lamblia MRP-like ABC transporter 0.0016 0.0005 1
Brugia malayi ABC transporter family protein 0.0016 0.0005 0.0128
Loa Loa (eye worm) ABC transporter 0.0016 0.0005 0.0128
Entamoeba histolytica ATP-binding cassette protein, putative 0.0016 0.0005 0.0005
Entamoeba histolytica ATP-binding cassette protein, putative 0.0016 0.0005 0.0005
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0016 0.0005 0.0128
Toxoplasma gondii hypothetical protein 0.0058 0.0406 1
Leishmania major p-glycoprotein 0.005 0.0331 0.0645
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.005 0.0331 0.8162
Schistosoma mansoni smdr2 0.005 0.0331 0.8162
Trypanosoma brucei sphingomyelin/ceramide phosphorylethanolamine synthase, bifunctional 0.0549 0.5062 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.005 0.0331 0.8162
Schistosoma mansoni multidrug resistance protein 0.005 0.0331 0.8162
Brugia malayi Sphingomyelin synthase-related 1 0.0058 0.0406 1
Echinococcus multilocularis sphingomyelin synthase protein 1 0.0058 0.0406 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.005 0.0326 0.8035
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0058 0.0406 1
Trichomonas vaginalis abcb9, putative 0.005 0.0331 0.8162
Loa Loa (eye worm) hypothetical protein 0.0058 0.0406 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0016 0.0005 0.0128
Loa Loa (eye worm) multidrug resistance protein 3 0.005 0.0331 0.8162
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.005 0.0331 0.8162
Schistosoma mansoni multidrug resistance protein 0.0016 0.0005 0.0128
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.005 0.0331 0.8138
Trichomonas vaginalis sphingomyelin synthetase, putative 0.0058 0.0406 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0016 0.0005 0.0005
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.005 0.0331 0.8162
Echinococcus granulosus multidrug resistance associated protein 7 0.0016 0.0005 0.0128
Wolbachia endosymbiont of Brugia malayi ABC-type protease secretion system, ATPase and permease component, AprD 0.0016 0.0005 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.005 0.0331 0.8162
Entamoeba histolytica hypothetical protein 0.0016 0.0005 0.0005
Entamoeba histolytica ATP-binding cassette protein, putative 0.0016 0.0005 0.0005

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 220 nM BindingDB_Patents: Calcium Flux Assay. Experiments were conducted using the FLIPRTETRA®. On the day prior to the experiment, recombinant HEK293 cells that stably express human and mouse TRPV3 were removed from tissue culture flasks and plated in growth medium at 20,000 cells/well into black-walled clear-bottom 384-well Biocoat poly-D-lysine assay plates (BD Biosciences, Bedford, Mass.) using a Multidrop® dispenser (ThermoScientific, Waltham, Mass.). On the day of the experiment, growth medium was removed, and the no-wash FLIPR® Calcium-4 dye (¿EX=470-495 nm, ¿EM=515-575 nm; Molecular Devices, Sunnyvale, Calif.) was added to each well using the Multidrop® dispenser. Cells were incubated for 90-120 minutes in the dark. Compounds were dissolved in DMSO to prepare a 10 mM stock solution. The intensity of the fluorescence was captured and digitally transferred to an interfaced PC. 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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