Detailed information for compound 454163

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 421.394 | Formula: C20H25BrN2OS
  • H donors: 0 H acceptors: 0 LogP: 5.08 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCSc1ccc(cc1)Br
  • InChi: 1S/C20H25BrN2OS/c1-24-20-6-3-2-5-19(20)23-14-12-22(13-15-23)11-4-16-25-18-9-7-17(21)8-10-18/h2-3,5-10H,4,11-16H2,1H3
  • InChiKey: KADLKOQNDMSZEB-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
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0053 0.011 0.0856
Entamoeba histolytica kinesin, putative 0.042 0.1252 1
Brugia malayi Intermediate filament tail domain containing protein 0.0036 0.0058 0.0439
Echinococcus multilocularis musashi 0.0036 0.0058 0.0058
Brugia malayi hypothetical protein 0.0026 0.0027 0.0189
Loa Loa (eye worm) runx1 0.0024 0.0021 0.0169
Echinococcus multilocularis tumor protein p63 0.017 0.0476 0.0476
Echinococcus granulosus ecdysone induced protein 78C 0.0055 0.0117 0.0117
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0026 0.0027 0.0027
Schistosoma mansoni nuclear hormone receptor 0.0026 0.0027 0.0027
Loa Loa (eye worm) kinesin-like protein KLP2 0.042 0.1252 1
Giardia lamblia Kinesin-5 0.042 0.1252 0.5
Schistosoma mansoni hypothetical protein 0.281 0.8694 1
Brugia malayi hypothetical protein 0.0029 0.0036 0.0266
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0058 0.0058
Loa Loa (eye worm) nuclear receptor NHR-67 0.0026 0.0027 0.0213
Brugia malayi hypothetical protein 0.0026 0.0027 0.0189
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0057 0.0122 0.0122
Brugia malayi nuclear hormone receptor 0.0055 0.0117 0.0912
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0055 0.0117 0.0935
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0029 0.0036 0.0036
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0055 0.0117 0.0131
Plasmodium falciparum kinesin-5 0.042 0.1252 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0094 0.0239 0.0239
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0055 0.0117 0.0912
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0055 0.0117 0.0117
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0055 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Schistosoma mansoni nuclear hormone receptor 0.0055 0.0117 0.0131
Toxoplasma gondii kinesin motor domain-containing protein 0.042 0.1252 0.5
Brugia malayi Protein kinase domain containing protein 0.0018 0.0003 0.000000026533
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0053 0.011 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0055 0.0117 0.0935
Brugia malayi nuclear hormone receptor family member nhr-6 0.0026 0.0027 0.0189
Schistosoma mansoni hypothetical protein 0.0076 0.0183 0.0207
Brugia malayi Uncoordinated protein 44 0.0018 0.0003 0.000000026533
Plasmodium vivax kinesin-5 0.042 0.1252 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.005 0.5
Schistosoma mansoni nuclear receptor 0.0026 0.0027 0.0027
Brugia malayi tailless protein 0.0026 0.0027 0.0189
Brugia malayi follicle stimulating hormone receptor 0.0123 0.0329 0.2613
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0055 0.0117 0.0912
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0029 0.0036 0.029
Schistosoma mansoni thyroid hormone receptor 0.0112 0.0293 0.0334
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0055 0.0117 0.0912
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Brugia malayi ecdysone receptor 0.0026 0.0027 0.0189
Echinococcus multilocularis Protein lozenge 0.0024 0.0021 0.0021
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0026 0.0027 0.0027
Loa Loa (eye worm) intermediate filament protein 0.0036 0.0058 0.0462
Echinococcus granulosus lamin dm0 0.0036 0.0058 0.0058
Echinococcus granulosus Nuclear hormone receptor HR96 0.0026 0.0027 0.0027
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0094 0.0239 0.0239
Schistosoma mansoni cellular tumor antigen P53 0.0025 0.0024 0.0023
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0055 0.0117 0.0935
Echinococcus granulosus nuclear receptor nhr 48 0.0026 0.0027 0.0027
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0026 0.0027 0.0027
Schistosoma mansoni nuclear receptor 0.0026 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Echinococcus granulosus death domain containing protein 0.0018 0.0003 0.0003
Brugia malayi Nuclear hormone receptor-like 1 0.0055 0.0117 0.0912
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Echinococcus multilocularis lamin dm0 0.0036 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0055 0.0117 0.0131
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0055 0.0117 0.0935
Schistosoma mansoni nuclear hormone receptor 0.0026 0.0027 0.0027
Schistosoma mansoni ankyrin 23/unc44 0.0018 0.0003 0.0000000038131
Schistosoma mansoni kinesin eg-5 0.042 0.1252 0.1437
Loa Loa (eye worm) hypothetical protein 0.0035 0.0056 0.0446
Schistosoma mansoni lamin 0.0036 0.0058 0.0063
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0031 0.0043 0.0043
Brugia malayi nuclear receptor NHR-88 0.0026 0.0027 0.0189
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0029 0.0036 0.0038
Brugia malayi Nuclear hormone receptor-like 1 0.0029 0.0036 0.0266
Echinococcus multilocularis kinesin family 1 0.323 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0055 0.0117 0.0131
Schistosoma mansoni retinoic acid receptor RXR 0.0105 0.0272 0.0309
Echinococcus multilocularis thyroid hormone receptor alpha 0.0112 0.0293 0.0293
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Schistosoma mansoni transcription factor LCR-F1 0.0031 0.0043 0.0045
Schistosoma mansoni zinc finger protein 0.0026 0.0027 0.0027
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0019 0.0006 0.0047
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0055 0.0117 0.0131
Onchocerca volvulus Bile acid receptor homolog 0.0055 0.0117 0.2101
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0055 0.0117 0.0117
Echinococcus granulosus netrin receptor unc 5 0.0018 0.0003 0.0003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0055 0.0117 0.0935
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Loa Loa (eye worm) hypothetical protein 0.0029 0.0036 0.029
Schistosoma mansoni thyroid hormone receptor 0.0112 0.0293 0.0334
Schistosoma mansoni lozenge 0.0024 0.0021 0.0021
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0055 0.0117 0.0935
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0105 0.0272 0.0272
Onchocerca volvulus 0.0055 0.0117 0.2101
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0055 0.0117 0.0131
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0055 0.0117 0.0912
Brugia malayi nuclear receptor RXR 0.0026 0.0027 0.0189
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0026 0.0027 0.0027
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0055 0.0117 0.0117
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0018 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0019 0.0004 0.0029
Onchocerca volvulus 0.0036 0.0058 0.101
Brugia malayi ecdysteroid receptor 0.0055 0.0117 0.0912
Echinococcus granulosus intermediate filament protein 0.0036 0.0058 0.0058
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0076 0.0181 0.0181
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0026 0.0027 0.0189
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0058 0.0461
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0053 0.011 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0036 0.0058 0.0462
Loa Loa (eye worm) hypothetical protein 0.0029 0.0036 0.029
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0055 0.0117 0.0912
Brugia malayi Death domain containing protein 0.0018 0.0003 0.000000026533
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0055 0.0117 0.0912
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0019 0.0004 0.0001
Loa Loa (eye worm) hypothetical protein 0.0018 0.0003 0.0025
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Brugia malayi cytoplasmic intermediate filament protein 0.0019 0.0006 0.0022
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0058 0.0437
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0068 0.0075
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.005 0.5
Echinococcus granulosus tumor protein p63 0.017 0.0476 0.0476
Echinococcus multilocularis nuclear receptor nhr 48 0.0026 0.0027 0.0027
Brugia malayi nuclear receptor NHR-67 0.0026 0.0027 0.0189
Echinococcus multilocularis geminin 0.0076 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0053 0.011 0.011
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0055 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0029 0.0036 0.029
Echinococcus multilocularis FTZ F1 alpha 0.0055 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Loa Loa (eye worm) hypothetical protein 0.0031 0.0043 0.0344
Schistosoma mansoni lamin 0.0036 0.0058 0.0063
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0055 0.0117 0.0117
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0055 0.0117 0.0912
Brugia malayi conserved hypotetical protein 0.0026 0.0027 0.0189
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0053 0.011 0.5
Brugia malayi hypothetical protein 0.0031 0.0043 0.0316
Loa Loa (eye worm) hypothetical protein 0.0025 0.0024 0.0188
Brugia malayi Steroid receptor seven-up type 2 0.0055 0.0117 0.0912
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0055 0.0117 0.0935
Loa Loa (eye worm) DR-78 0.0026 0.0027 0.0213
Brugia malayi Nuclear hormone receptor E75 0.0026 0.0027 0.0189
Brugia malayi orphan nuclear receptor NR2E1 0.0026 0.0027 0.0189
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0055 0.0117 0.0117
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0029 0.0036 0.0038
Onchocerca volvulus Protein ultraspiracle homolog 0.0055 0.0117 0.2101
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0053 0.011 0.0879
Schistosoma mansoni RAR-like nuclear receptor 0.0055 0.0117 0.0131
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0055 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Echinococcus granulosus transcription factor Dp 1 0.0031 0.0041 0.0041
Schistosoma mansoni hypothetical protein 0.0031 0.0043 0.0045
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0053 0.011 0.0558
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0057 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0029 0.0036 0.029
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0055 0.0117 0.2101
Onchocerca volvulus 0.0025 0.0024 0.0376
Schistosoma mansoni hypothetical protein 0.0023 0.0018 0.0018
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0018 0.0003 0.0003
Onchocerca volvulus 0.0026 0.0027 0.0434
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0055 0.0117 0.0912
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0055 0.0117 0.0131
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0055 0.0117 0.0117
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0053 0.011 0.0123
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Brugia malayi Kinesin motor domain containing protein 0.042 0.1252 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0123 0.0329 0.2631
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0026 0.0027 0.0027
Echinococcus multilocularis ecdysone induced protein 78C 0.0055 0.0117 0.0117
Echinococcus multilocularis netrin receptor unc 5 0.0018 0.0003 0.0003
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0055 0.0117 0.0117
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0026 0.0027 0.0434
Echinococcus granulosus Ankyrin 0.0019 0.0004 0.0004
Brugia malayi hypothetical protein 0.0029 0.0036 0.0266
Echinococcus multilocularis Ankyrin 0.0019 0.0004 0.0004
Brugia malayi hypothetical protein 0.0193 0.0545 0.4341
Echinococcus granulosus lamin 0.0036 0.0058 0.0058
Onchocerca volvulus 0.0026 0.0027 0.0434
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0026 0.0027 0.0027
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0018 0.0003 0.0025
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0055 0.0117 0.0912
Schistosoma mansoni steroid hormone receptor ad4bp 0.0055 0.0117 0.0131
Echinococcus granulosus Nuclear hormone receptor HR96 0.0026 0.0027 0.0027
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0055 0.0117 0.0912
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.0068 0.0075
Loa Loa (eye worm) hypothetical protein 0.0036 0.0058 0.0462
Echinococcus multilocularis transcription factor Dp 1 0.0031 0.0041 0.0041
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0055 0.0117 0.0935
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0053 0.011 0.011
Brugia malayi nuclear receptor RXR 0.0029 0.0036 0.0266
Brugia malayi nuclear receptor NHR-88 0.0055 0.0117 0.0912
Brugia malayi Nuclear hormone receptor-like 1 0.0029 0.0036 0.0266
Schistosoma mansoni hypothetical protein 0.0076 0.0183 0.0207
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0026 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Brugia malayi photoreceptor-specific nuclear receptor 0.0055 0.0117 0.0912
Schistosoma mansoni coup transcription factor 0.0055 0.0117 0.0131
Echinococcus granulosus thyroid hormone receptor alpha 0.0026 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Onchocerca volvulus 0.0036 0.0058 0.101
Loa Loa (eye worm) hypothetical protein 0.0029 0.0036 0.029
Echinococcus multilocularis lamin 0.0036 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0193 0.0545 0.4355
Brugia malayi intermediate filament protein 0.0036 0.0058 0.0439
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0053 0.011 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0055 0.0117 0.0912
Echinococcus granulosus FTZ F1 alpha 0.0055 0.0117 0.0117
Brugia malayi nuclear hormone receptor family member odr-7 0.0026 0.0027 0.0189
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0026 0.0027 0.0027
Loa Loa (eye worm) nuclear hormone receptor 0.0026 0.0027 0.0213
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0029 0.0036 0.0036
Schistosoma mansoni nuclear receptor nhr-48 0.0026 0.0027 0.0027
Brugia malayi nuclear hormone receptor 0.0026 0.0027 0.0189
Brugia malayi Cytochrome P450 family protein 0.0039 0.0068 0.0519
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0031 0.0043 0.0043
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0026 0.0027 0.0434
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0055 0.0117 0.0912
Loa Loa (eye worm) hypothetical protein 0.0055 0.0117 0.0935
Onchocerca volvulus 0.0193 0.0545 1
Brugia malayi Nuclear hormone receptor E75 0.0026 0.0027 0.0189
Loa Loa (eye worm) hypothetical protein 0.0026 0.0027 0.0213
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0055 0.0117 0.0912
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0055 0.0117 0.0117
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0026 0.0027 0.0213
Loa Loa (eye worm) cytochrome P450 family protein 0.0039 0.0068 0.0543
Schistosoma mansoni hypothetical protein 0.0057 0.0122 0.0137
Schistosoma mansoni intermediate filament proteins 0.0036 0.0058 0.0063
Brugia malayi steroid hormone receptor 0.0055 0.0117 0.0912
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0055 0.0117 0.0117
Loa Loa (eye worm) hypothetical protein 0.0193 0.0545 0.4355
Echinococcus granulosus geminin 0.0076 0.0183 0.0183

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 21.59 % Hypotensive activity in anaesthetized cat assessed as blood pressure fall at 2 umol/kg, iv ChEMBL. 17234413

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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