Detailed information for compound 864539

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.495 | Formula: C21H22FN5O2S
  • H donors: 1 H acceptors: 4 LogP: 2.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c2nnc(n2c2c(c1=O)scc2)CCCC(=O)NCc1ccc(cc1)F
  • InChi: 1S/C21H22FN5O2S/c1-2-11-26-20(29)19-16(10-12-30-19)27-17(24-25-21(26)27)4-3-5-18(28)23-13-14-6-8-15(22)9-7-14/h6-10,12H,2-5,11,13H2,1H3,(H,23,28)
  • InChiKey: MPFAYSURFDFKJG-UHFFFAOYSA-N  


Substructure search Similarity search

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
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0722 0.9678 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0146 1
Trypanosoma brucei fatty acid desaturase, putative 0.0745 1 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0146 1
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0146 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0034 0.0146 0.5
Entamoeba histolytica P-glycoprotein-2 0.0034 0.0146 0.5
Entamoeba histolytica P-glycoprotein-2, putative 0.0034 0.0146 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0146 0.0005
Brugia malayi acyl-CoA desaturase 0.0722 0.9678 1
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0146 1
Brugia malayi Delta5 fatty acid desaturase 0.0225 0.2796 0.278
Trichomonas vaginalis abcb9, putative 0.0034 0.0146 1
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0034 0.0146 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0146 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0034 0.0146 0.5
Trichomonas vaginalis abcb9, putative 0.0034 0.0146 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0146 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0146 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0146 1
Plasmodium falciparum stearoyl-CoA desaturase 0.0722 0.9678 1
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0034 0.0146 0.0005
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1
Loa Loa (eye worm) FAT-3 protein 0.0225 0.2796 0.2784
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0034 0.0146 0.5
Entamoeba histolytica P-glycoprotein-2 0.0034 0.0146 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0034 0.0146 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0723 0.9688 0.9688
Onchocerca volvulus 0.0745 0.999 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1
Echinococcus granulosus multidrug resistance protein 1 0.0034 0.0146 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0146 1
Entamoeba histolytica P-glyco protein 6, putative 0.0034 0.0146 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0146 1
Loa Loa (eye worm) hypothetical protein 0.0225 0.2796 0.2784
Trichomonas vaginalis abcb9, putative 0.0034 0.0146 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0146 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0146 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0146 1
Trichomonas vaginalis taga, putative 0.0034 0.0146 1
Mycobacterium ulcerans hypothetical protein 0.0023 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0146 1
Schistosoma mansoni fatty acid desaturase 0.0226 0.2806 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0146 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0146 1
Entamoeba histolytica P-glycoprotein-1 0.0034 0.0146 0.5
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0146 1
Echinococcus multilocularis multidrug resistance protein 1 0.0034 0.0146 1
Onchocerca volvulus 0.0745 0.999 1
Onchocerca volvulus 0.0226 0.2806 0.2702
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0146 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0146 1
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0034 0.0146 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0745 1 1
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0034 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0034 0.0146 0.0005
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0034 0.0146 1
Echinococcus multilocularis multidrug resistance protein 1 0.0034 0.0146 1
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0034 0.0146 0.5
Leishmania major delta-5 fatty acid desaturase 0.0225 0.2796 0.2796
Entamoeba histolytica P-glycoprotein-5 0.0034 0.0146 0.5
Echinococcus granulosus multidrug resistance protein 1 0.0034 0.0146 1
Trichomonas vaginalis ABC transporter, putative 0.0034 0.0146 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0034 0.0146 1
Leishmania major fatty-acid desaturase, putative 0.0745 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0034 0.0146 1
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0033 0.0141 0.9639
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0146 1
Loa Loa (eye worm) hypothetical protein 0.0203 0.2484 0.2457
Echinococcus multilocularis ATP binding cassette sub family B 0.0033 0.0141 0.9639
Loa Loa (eye worm) acyl-CoA desaturase 0.0722 0.9678 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0034 0.0146 1
Loa Loa (eye worm) multidrug resistance protein 3 0.0034 0.0146 0.0005
Leishmania major p-glycoprotein 0.0034 0.0146 0.0146
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0723 0.9688 0.9688
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0034 0.0146 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0034 0.0146 1

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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