Detailed information for compound 1721597

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 482.439 | Formula: C23H24BrN5S
  • H donors: 1 H acceptors: 2 LogP: 6.49 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(c1ccc(c(c1)C)Nc1scc(n1)c1ccc(cc1)n1cnc(c1)Br)CC
  • InChi: 1S/C23H24BrN5S/c1-4-28(5-2)19-10-11-20(16(3)12-19)26-23-27-21(14-30-23)17-6-8-18(9-7-17)29-13-22(24)25-15-29/h6-15H,4-5H2,1-3H3,(H,26,27)
  • InChiKey: AGYYUOPMXYFTOR-UHFFFAOYSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Brugia malayi nuclear receptor NHR-67 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Brugia malayi nuclear receptor RXR 0.0114 0.0542 0.0542
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0102 0.0478 0.0478
Brugia malayi nuclear receptor NHR-88 0.0216 0.1074 0.1074
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0102 0.0478 0.0704
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Brugia malayi hypothetical protein 0.0114 0.0542 0.0542
Entamoeba histolytica P-glycoprotein-1 0.001 0 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Echinococcus granulosus FTZ F1 alpha 0.0216 0.1074 0.1453
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.1074 0.1074
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0 0.5
Leishmania major cytochrome p450-like protein 0.0011 0.0001 0.014
Schistosoma mansoni thyroid hormone receptor 0.0216 0.1074 0.1453
Schistosoma mansoni nuclear receptor nhr-48 0.0102 0.0478 0.0647
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0216 0.1074 0.1453
Schistosoma mansoni cytochrome P450 0.0011 0.0001 0.0002
Entamoeba histolytica P-glycoprotein-2 0.001 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0216 0.1074 0.1453
Loa Loa (eye worm) nuclear hormone receptor 0.0102 0.0478 0.0478
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0093 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0102 0.0478 0.0647
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0216 0.1074 0.1074
Brugia malayi Cytochrome P450 family protein 0.0028 0.0093 0.0093
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Entamoeba histolytica P-glycoprotein 5, putative 0.001 0 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0093 0.0093
Entamoeba histolytica P-glycoprotein-2, putative 0.001 0 0.5
Brugia malayi tailless protein 0.0102 0.0478 0.0478
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0011 0.0001 1
Brugia malayi steroid hormone receptor 0.0216 0.1074 0.1074
Onchocerca volvulus 0.0102 0.0478 0.0478
Echinococcus granulosus nuclear receptor nhr 48 0.0102 0.0478 0.0647
Schistosoma mansoni RAR-like nuclear receptor 0.0216 0.1074 0.1453
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0099 0.0099
Loa Loa (eye worm) nuclear receptor NHR-67 0.0102 0.0478 0.0478
Echinococcus multilocularis thyroid hormone receptor alpha 0.0216 0.1074 0.158
Brugia malayi Cytochrome P450 family protein 0.0029 0.0099 0.0099
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0216 0.1074 0.1074
Echinococcus granulosus cytochrome P450 2K1 0.0011 0.0001 0.0002
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Brugia malayi nuclear receptor NHR-88 0.0102 0.0478 0.0478
Trichomonas vaginalis abcb9, putative 0.001 0 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0102 0.0478 0.0478
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0216 0.1074 0.158
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0216 0.1074 0.1074
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0011 0.0001 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0011 0.0001 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0093 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0011 0.0001 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0114 0.0542 0.0733
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0216 0.1074 0.1074
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0093 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0102 0.0478 0.0647
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0114 0.0542 0.0733
Schistosoma mansoni nuclear hormone receptor 0.0102 0.0478 0.0647
Echinococcus multilocularis nuclear receptor nhr 48 0.0102 0.0478 0.0704
Brugia malayi Nuclear hormone receptor-like 1 0.0216 0.1074 0.1074
Schistosoma mansoni steroid hormone receptor ad4bp 0.0216 0.1074 0.1453
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0114 0.0542 0.0733
Plasmodium vivax multidrug resistance protein 1, putative 0.001 0 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0011 0.0001 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0216 0.1074 0.158
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0114 0.0542 0.0542
Schistosoma mansoni nuclear hormone receptor 0.0216 0.1074 0.1453
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0216 0.1074 0.1453
Onchocerca volvulus Bile acid receptor homolog 0.1929 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0102 0.0478 0.0647
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0093 0.0093
Brugia malayi nuclear receptor RXR 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Brugia malayi conserved hypotetical protein 0.0102 0.0478 0.0478
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0216 0.1074 0.1453
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) steroid hormone receptor 0.0216 0.1074 0.1074
Entamoeba histolytica P-glycoprotein-5 0.001 0 0.5
Schistosoma mansoni zinc finger protein 0.0102 0.0478 0.0647
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0011 0.0001 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0011 0.0001 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0011 0.0001 1
Echinococcus granulosus ecdysone induced protein 78C 0.0216 0.1074 0.1453
Brugia malayi orphan nuclear receptor NR2E1 0.0102 0.0478 0.0478
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.1074 0.1074
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0093 0.0093
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0011 0.0001 1
Brugia malayi nuclear hormone receptor 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.1929 1 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0011 0.0001 1
Trichomonas vaginalis taga, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor E75 0.0102 0.0478 0.0478
Onchocerca volvulus Protein ultraspiracle homolog 0.0216 0.1074 0.1074
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0216 0.1074 0.1453
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0216 0.1074 0.1074
Brugia malayi hypothetical protein 0.0114 0.0542 0.0542
Leishmania major cytochrome p450-like protein 0.0011 0.0001 0.014
Echinococcus granulosus thyroid hormone receptor alpha 0.0102 0.0478 0.0647
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0216 0.1074 0.1074
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0011 0.0001 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0093 0.0093
Entamoeba histolytica P-glycoprotein-2 0.001 0 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0216 0.1074 0.1453
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0011 0.0001 1
Brugia malayi ecdysone receptor 0.0102 0.0478 0.0478
Brugia malayi Cytochrome P450 family protein 0.0011 0.0001 0.0001
Entamoeba histolytica P-glyco protein 6, putative 0.001 0 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0216 0.1074 0.1074
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0102 0.0478 0.0647
Brugia malayi nuclear hormone receptor family member odr-7 0.0102 0.0478 0.0478
Brugia malayi photoreceptor-specific nuclear receptor 0.0216 0.1074 0.1074
Onchocerca volvulus 0.0216 0.1074 0.1074
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0216 0.1074 0.1074
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0102 0.0478 0.0704
Brugia malayi nuclear hormone receptor 0.0216 0.1074 0.1074
Brugia malayi hypothetical protein 0.0102 0.0478 0.0478
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0216 0.1074 0.1074
Schistosoma mansoni retinoic acid receptor RXR 0.1429 0.7392 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0011 0.0001 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0216 0.1074 0.1453
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0216 0.1074 0.1074
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0216 0.1074 0.1074
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0102 0.0478 0.0647
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0102 0.0478 0.0704
Brugia malayi nuclear hormone receptor family member nhr-6 0.0102 0.0478 0.0478
Mycobacterium leprae putative cytochrome p450 0.0011 0.0001 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0216 0.1074 0.1074
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Plasmodium falciparum multidrug resistance protein 1 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0102 0.0478 0.0478
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.0542 0.0542
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0216 0.1074 0.1453
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0102 0.0478 0.0478
Schistosoma mansoni nuclear receptor 0.0102 0.0478 0.0647
Schistosoma mansoni nuclear hormone receptor 0.0102 0.0478 0.0647
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0114 0.0542 0.0798
Echinococcus multilocularis ecdysone induced protein 78C 0.0216 0.1074 0.158
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0011 0.0001 1
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5
Echinococcus multilocularis 0.0011 0.0001 0.0002
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0216 0.1074 0.1453
Loa Loa (eye worm) hypothetical protein 0.0018 0.0038 0.0038
Schistosoma mansoni coup transcription factor 0.0216 0.1074 0.1453
Loa Loa (eye worm) hypothetical protein 0.0114 0.0542 0.0542
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0216 0.1074 0.158
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0216 0.1074 0.158
Loa Loa (eye worm) cytochrome P450 0.0011 0.0001 0.0001
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0102 0.0478 0.0704
Brugia malayi cytochrome P450 0.0011 0.0001 0.0001
Brugia malayi Nuclear hormone receptor-like 1 0.0114 0.0542 0.0542
Trichomonas vaginalis abcb9, putative 0.001 0 0.5
Onchocerca volvulus 0.0102 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0102 0.0478 0.0478
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0011 0.0001 0.014
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0216 0.1074 0.1453
Schistosoma mansoni hypothetical protein 0.0011 0.0001 0.0002
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0216 0.1074 0.1453
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0011 0.0001 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0011 0.0001 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0011 0.0001 1
Echinococcus multilocularis FTZ F1 alpha 0.0216 0.1074 0.158
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0216 0.1074 0.1074
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0216 0.1074 0.1074
Trichomonas vaginalis abcb9, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0216 0.1074 0.1074
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0011 0.0001 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0102 0.0478 0.0647
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1314 0.6796 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0216 0.1074 0.1074
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0216 0.1074 0.158
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0093 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.001 0 0.5
Leishmania major cytochrome p450-like protein 0.0028 0.0093 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.001 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0011 0.0001 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0216 0.1074 0.1074
Schistosoma mansoni nuclear receptor 0.0102 0.0478 0.0647
Trichomonas vaginalis ABC transporter, half transporter, putative 0.001 0 0.5
Trichomonas vaginalis ABC transporter, putative 0.001 0 0.5
Brugia malayi hypothetical protein 0.0102 0.0478 0.0478
Loa Loa (eye worm) DR-78 0.0102 0.0478 0.0478
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0216 0.1074 0.1074
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0011 0.0001 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.0478 0.0478
Mycobacterium leprae Conserved hypothetical protein 0.0011 0.0001 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0216 0.1074 0.1074
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0216 0.1074 0.1453
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0216 0.1074 0.158
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1429 0.7392 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0216 0.1074 0.1074
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0216 0.1074 0.1453
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0011 0.0001 1
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.001 0 0.5

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.
 
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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