Detailed information for compound 333630

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.34 | Formula: C21H26BrFNO-
  • H donors: 1 H acceptors: 1 LogP: 6.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN([C@@H]1Cc2c([C@@H]1c1ccccc1)cc(c(c2)O)F)CCC.[Br-]
  • InChi: 1S/C21H26FNO.BrH/c1-3-10-23(11-4-2)19-12-16-13-20(24)18(22)14-17(16)21(19)15-8-6-5-7-9-15;/h5-9,13-14,19,21,24H,3-4,10-12H2,1-2H3;1H/p-1/t19-,21-;/m1./s1
  • InChiKey: VKGHTYOTBXYAKV-GNGUGDOWSA-M  

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
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1155 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.1239 0.1239
Mycobacterium ulcerans beta-lactamase 0.0107 0.0714 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0107 0.0714 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.1246 0.4073
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1155 1 1
Brugia malayi beta-lactamase family protein 0.0107 0.0714 0.0714
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1155 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1155 1 1
Onchocerca volvulus Huntingtin homolog 0.0119 0.082 0.082
Echinococcus multilocularis nuclear receptor nhr 48 0.0545 0.4595 0.4595
Mycobacterium ulcerans hypothetical protein 0.0107 0.0714 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.202 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1155 1 1
Schistosoma mansoni hypothetical protein 0.0166 0.1239 0.1239
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1155 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0321 0.0321
Brugia malayi hypothetical protein 0.061 0.5174 0.5174
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0321 0.0321
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0545 0.4595 0.4595
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0061 0.0061
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0107 0.0714 0.0714
Schistosoma mansoni RAR-like nuclear receptor 0.1155 1 1
Echinococcus multilocularis FTZ F1 alpha 0.1155 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1155 1 1
Brugia malayi nuclear receptor NHR-67 0.0545 0.4595 0.4595
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0714 0.0714
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.1246 0.4073
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0545 0.4595 0.4595
Brugia malayi nuclear receptor RXR 0.0545 0.4595 0.4595
Onchocerca volvulus 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0446 0.3716 0.3716
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1155 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.061 0.5174 0.5174
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.061 0.5174 0.5174
Brugia malayi conserved hypotetical protein 0.0545 0.4595 0.4595
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1155 1 1
Echinococcus multilocularis geminin 0.0166 0.1239 0.1239
Loa Loa (eye worm) nuclear receptor NHR-67 0.0545 0.4595 0.4595
Brugia malayi orphan nuclear receptor NR2E1 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Toxoplasma gondii ABC1 family protein 0.0107 0.0714 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.1246 0.4073
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.202 1
Onchocerca volvulus 0.0107 0.0714 0.0714
Schistosoma mansoni coup transcription factor 0.1155 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.1155 1 1
Schistosoma mansoni hypothetical protein 0.0033 0.0061 0.0061
Onchocerca volvulus Glucosylceramidase homolog 0.0167 0.1246 0.1246
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0107 0.0714 0.0714
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.061 0.5174 0.5174
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1155 1 1
Leishmania major hypothetical protein, conserved 0.0107 0.0714 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.1325 0.4682
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1155 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0161 0.0161
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1155 1 1
Loa Loa (eye worm) RNA binding protein 0.0062 0.0321 0.0321
Onchocerca volvulus 0.0107 0.0714 0.0714
Onchocerca volvulus 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.061 0.5174 0.5174
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0196 0.0196
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.061 0.5174 0.5174
Schistosoma mansoni nuclear hormone receptor 0.1155 1 1
Schistosoma mansoni nuclear hormone receptor 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0107 0.0714 0.0714
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0107 0.0714 0.0714
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0254 0.202 0.202
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1155 1 1
Brugia malayi tailless protein 0.0545 0.4595 0.4595
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0545 0.4595 0.4595
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0545 0.4595 0.4595
Brugia malayi Nuclear hormone receptor E75 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Brugia malayi nuclear hormone receptor 0.1155 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0107 0.0714 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0161 0.0161
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1155 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.1155 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0545 0.4595 0.4595
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0714 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.0545 0.4595 0.4595
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0714 0.0714
Trichomonas vaginalis glucosylceramidase, putative 0.0176 0.1325 0.4682
Brugia malayi hypothetical protein 0.0545 0.4595 0.4595
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1155 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.1155 1 1
Mycobacterium ulcerans esterase/lipase LipP 0.0107 0.0714 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0161 0.0161
Brugia malayi nuclear hormone receptor 0.0545 0.4595 0.4595
Onchocerca volvulus 0.0545 0.4595 0.4595
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0321 0.0321
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0545 0.4595 0.4595
Echinococcus granulosus geminin 0.0166 0.1239 0.1239
Echinococcus granulosus muscleblind protein 0.0446 0.3716 0.3716
Loa Loa (eye worm) hypothetical protein 0.0107 0.0714 0.0714
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0161 0.0161
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0545 0.4595 0.4595
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1155 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.061 0.5174 0.5174
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0321 0.0321
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1155 1 1
Schistosoma mansoni nuclear receptor 0.0545 0.4595 0.4595
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0545 0.4595 0.4595
Schistosoma mansoni zinc finger protein 0.0545 0.4595 0.4595
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1155 1 1
Mycobacterium leprae conserved hypothetical protein 0.0107 0.0714 0.5
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0161 0.0161
Mycobacterium ulcerans lipase LipD 0.0107 0.0714 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0682 0.5806 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0196 0.0196
Loa Loa (eye worm) nuclear hormone receptor 0.0545 0.4595 0.4595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.082 0.082
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0545 0.4595 0.4595
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.202 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1155 1 1
Brugia malayi beta-lactamase 0.0107 0.0714 0.0714
Schistosoma mansoni nuclear receptor 0.0545 0.4595 0.4595
Echinococcus granulosus nuclear receptor nhr 48 0.0545 0.4595 0.4595
Echinococcus multilocularis ecdysone induced protein 78C 0.1155 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.061 0.5174 0.5174
Brugia malayi nuclear hormone receptor family member nhr-6 0.0545 0.4595 0.4595
Brugia malayi nuclear receptor RXR 0.061 0.5174 0.5174
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1155 1 1
Mycobacterium leprae Probable lipase LipE 0.0107 0.0714 0.5
Brugia malayi steroid hormone receptor 0.1155 1 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0321 0.0321
Schistosoma mansoni thyroid hormone receptor 0.1155 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1155 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1155 1 1
Schistosoma mansoni thyroid hormone receptor 0.1155 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0161 0.0161
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.1246 0.4073
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.0714 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0321 0.0321
Schistosoma mansoni nuclear receptor nhr-48 0.0545 0.4595 0.4595
Onchocerca volvulus Bile acid receptor homolog 0.1155 1 1
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0254 0.202 0.202
Brugia malayi nuclear receptor NHR-88 0.1155 1 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0321 0.0321
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0161 0.0161
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1155 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0107 0.0714 0.0714
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0107 0.0714 0.0714
Loa Loa (eye worm) DR-78 0.0545 0.4595 0.4595
Echinococcus granulosus beta LACTamase domain containing family member 0.0107 0.0714 0.0714
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1155 1 1
Loa Loa (eye worm) steroid hormone receptor 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0446 0.3716 0.3716
Loa Loa (eye worm) hypothetical protein 0.061 0.5174 0.5174
Echinococcus granulosus thyroid hormone receptor alpha 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Brugia malayi TAR-binding protein 0.0062 0.0321 0.0321
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.1246 0.4073
Brugia malayi Steroid receptor seven-up type 2 0.1155 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.1155 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1155 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.1246 0.4073
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0107 0.0714 0.0714
Brugia malayi Muscleblind-like protein 0.0446 0.3716 0.3716
Brugia malayi beta-lactamase family protein 0.0107 0.0714 0.0714
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0321 0.0321
Onchocerca volvulus Protein ultraspiracle homolog 0.1155 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0196 0.0196
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Brugia malayi Nuclear hormone receptor-like 1 0.061 0.5174 0.5174
Brugia malayi ecdysone receptor 0.0545 0.4595 0.4595
Schistosoma mansoni nuclear hormone receptor 0.0545 0.4595 0.4595
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1155 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.082 0.082
Loa Loa (eye worm) beta-lactamase 0.0107 0.0714 0.0714
Brugia malayi photoreceptor-specific nuclear receptor 0.1155 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.061 0.5174 0.5174
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.202 1
Brugia malayi Nuclear hormone receptor-like 1 0.061 0.5174 0.5174
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Echinococcus granulosus tar DNA binding protein 0.0062 0.0321 0.0321
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0545 0.4595 0.4595
Echinococcus multilocularis muscleblind protein 1 0.0446 0.3716 0.3716
Brugia malayi RNA binding protein 0.0062 0.0321 0.0321
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0545 0.4595 0.4595
Brugia malayi hypothetical protein 0.0119 0.082 0.082
Brugia malayi Nuclear hormone receptor E75 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Onchocerca volvulus Huntingtin homolog 0.0119 0.082 0.082
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1155 1 1
Brugia malayi hypothetical protein 0.0545 0.4595 0.4595
Trichomonas vaginalis glucosylceramidase, putative 0.0167 0.1246 0.4073
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1155 1 1
Onchocerca volvulus 0.0107 0.0714 0.0714
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.202 1
Trichomonas vaginalis glucosylceramidase, putative 0.0254 0.202 1
Brugia malayi nuclear receptor NHR-88 0.0545 0.4595 0.4595
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1155 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0545 0.4595 0.4595
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Echinococcus multilocularis muscleblind protein 0.0446 0.3716 0.3716
Echinococcus multilocularis beta LACTamase domain containing family member 0.0107 0.0714 0.0714
Plasmodium vivax hypothetical protein, conserved 0.0107 0.0714 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0161 0.0161
Schistosoma mansoni retinoic acid receptor RXR 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0196 0.0196
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1155 1 1
Echinococcus granulosus FTZ F1 alpha 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.0545 0.4595 0.4595
Brugia malayi hypothetical protein 0.061 0.5174 0.5174
Loa Loa (eye worm) hypothetical protein 0.061 0.5174 0.5174
Loa Loa (eye worm) hypothetical protein 0.0033 0.0061 0.0061
Echinococcus granulosus Nuclear hormone receptor HR96 0.0545 0.4595 0.4595
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1155 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0321 0.0321
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1155 1 1
Loa Loa (eye worm) hypothetical protein 0.1155 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 12 uM Inhibitory constant for [3H]-YM-09151-2 binding to Dopamine receptor D2-like in porcine striatal membranes ChEMBL. 15801855
Ki (binding) = 54 uM Inhibitory constant for [3H]-SCH-23,390 binding to Dopamine receptor D1-like of porcine striatal membranes ChEMBL. 15801855

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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