Detailed information for compound 1051884

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.845 | Formula: C17H24ClN3O
  • H donors: 0 H acceptors: 1 LogP: 3.01 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)N1CCN(C1=O)CCN1CCCCC1C
  • InChi: 1S/C17H24ClN3O/c1-14-5-2-3-8-19(14)9-10-20-11-12-21(17(20)22)16-7-4-6-15(18)13-16/h4,6-7,13-14H,2-3,5,8-12H2,1H3
  • InChiKey: ILLQMENNVJLGMH-UHFFFAOYSA-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 potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Loa Loa (eye worm) hypothetical protein 0.0076 0.4816 0.4816
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0143 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.2429 0.2429
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0143 1 1
Brugia malayi nuclear hormone receptor 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0076 0.4816 0.4816
Brugia malayi hypothetical protein 0.0076 0.4816 0.4816
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2204 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2743 0.2743
Brugia malayi Nuclear hormone receptor E75 0.0068 0.4194 0.4194
Brugia malayi nuclear hormone receptor 0.0068 0.4194 0.4194
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0068 0.4194 0.4194
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0143 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0068 0.4194 0.4194
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0143 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0068 0.4194 0.4194
Schistosoma mansoni coup transcription factor 0.0143 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.2429 0.2429
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0143 1 1
Onchocerca volvulus 0.0143 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0068 0.4194 0.4194
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0143 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0143 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0068 0.4194 0.4194
Brugia malayi nuclear receptor RXR 0.0076 0.4816 0.4816
Loa Loa (eye worm) hypothetical protein 0.0076 0.4816 0.4816
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0143 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0143 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0068 0.4194 0.4194
Brugia malayi hypothetical protein 0.0068 0.4194 0.4194
Echinococcus granulosus FTZ F1 alpha 0.0143 1 1
Brugia malayi nuclear receptor RXR 0.0068 0.4194 0.4194
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0076 0.4816 0.4816
Loa Loa (eye worm) hypothetical protein 0.0076 0.4816 0.4816
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0143 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0143 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0143 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0143 1 1
Brugia malayi nuclear receptor NHR-67 0.0068 0.4194 0.4194
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0143 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0068 0.4194 0.4194
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.2429 0.2429
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0143 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1977 0.1977
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0076 0.4816 0.4816
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0068 0.4194 0.4194
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0143 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0143 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0143 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0143 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0068 0.4194 0.4194
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0143 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0143 1 1
Brugia malayi steroid hormone receptor 0.0143 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0068 0.4194 0.4194
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.2743 0.2743
Brugia malayi ecdysone receptor 0.0068 0.4194 0.4194
Loa Loa (eye worm) nuclear receptor NHR-67 0.0068 0.4194 0.4194
Echinococcus multilocularis FTZ F1 alpha 0.0143 1 1
Schistosoma mansoni nuclear hormone receptor 0.0068 0.4194 0.4194
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0143 1 1
Schistosoma mansoni nuclear hormone receptor 0.0068 0.4194 0.4194
Echinococcus multilocularis ecdysone induced protein 78C 0.0143 1 1
Brugia malayi nuclear receptor NHR-88 0.0068 0.4194 0.4194
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0143 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0068 0.4194 0.4194
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0143 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0143 1 1
Brugia malayi conserved hypotetical protein 0.0068 0.4194 0.4194
Schistosoma mansoni nuclear receptor nhr-48 0.0068 0.4194 0.4194
Brugia malayi nuclear hormone receptor family member odr-7 0.0068 0.4194 0.4194
Schistosoma mansoni nuclear receptor 0.0068 0.4194 0.4194
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.4816 0.4816
Onchocerca volvulus Protein ultraspiracle homolog 0.0143 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0068 0.4194 0.4194
Schistosoma mansoni zinc finger protein 0.0068 0.4194 0.4194
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0068 0.4194 0.4194
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0143 1 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0068 0.4194 0.4194
Brugia malayi Nuclear hormone receptor-like 1 0.0076 0.4816 0.4816
Loa Loa (eye worm) DR-78 0.0068 0.4194 0.4194
Echinococcus granulosus ecdysone induced protein 78C 0.0143 1 1
Brugia malayi Nuclear hormone receptor E75 0.0068 0.4194 0.4194
Schistosoma mansoni RAR-like nuclear receptor 0.0143 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0143 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0143 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0143 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0068 0.4194 0.4194
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Brugia malayi hypothetical protein 0.0068 0.4194 0.4194
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.4816 0.4816
Schistosoma mansoni nuclear receptor 0.0068 0.4194 0.4194
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0143 1 1
Schistosoma mansoni thyroid hormone receptor 0.0143 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0143 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0143 1 1
Schistosoma mansoni nuclear hormone receptor 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0143 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0068 0.4194 0.4194
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.2204 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.0068 0.4194 0.4194
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0143 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0076 0.4816 0.4816
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0143 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0076 0.4816 0.4816
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Loa Loa (eye worm) hypothetical protein 0.0068 0.4194 0.4194
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0068 0.4194 0.4194
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Brugia malayi tailless protein 0.0068 0.4194 0.4194
Brugia malayi hypothetical protein 0.0076 0.4816 0.4816
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0143 1 1
Brugia malayi nuclear receptor NHR-88 0.0143 1 1
Schistosoma mansoni thyroid hormone receptor 0.0143 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0076 0.4816 0.4816
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0068 0.4194 0.4194
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.2429 0.2429
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0143 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.7 Displacement of [3H]dofetilide from human ERG channel by scintillation proximity assay ChEMBL. 19553113
Ki (functional) = 7.6 Antagonist activity at human dopamine D2 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry ChEMBL. 19553113
Ki (functional) = 8.1 Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry ChEMBL. 19553113

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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