Detailed information for compound 989486

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 322.487 | Formula: C22H30N2
  • H donors: 0 H acceptors: 0 LogP: 5.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC([C@H]1C[C@H](CCN1C)N(c1ccccc1)Cc1ccccc1)C
  • InChi: 1S/C22H30N2/c1-18(2)22-16-21(14-15-23(22)3)24(20-12-8-5-9-13-20)17-19-10-6-4-7-11-19/h4-13,18,21-22H,14-17H2,1-3H3/t21-,22+/m0/s1
  • InChiKey: MJZAEYRJXFRWHY-FCHUYYIVSA-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
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0051 0.0117 0.0561
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.0055 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0096 0.0334 0.0287
Echinococcus granulosus FTZ F1 alpha 0.0096 0.0334 0.2528
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0096 0.0334 0.2528
Echinococcus granulosus thyroid hormone receptor alpha 0.0045 0.0091 0.0325
Schistosoma mansoni thyroid hormone receptor 0.0096 0.0334 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0096 0.0334 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.0122 0.0069
Echinococcus granulosus survival motor neuron protein 1 0.0268 0.1158 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0096 0.0334 0.0287
Brugia malayi nuclear hormone receptor family member nhr-6 0.0045 0.0091 0.0037
Brugia malayi photoreceptor-specific nuclear receptor 0.0096 0.0334 0.0287
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0096 0.0334 0.2777
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0096 0.0334 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0045 0.0091 0.0093
Echinococcus multilocularis pyruvate kinase 0.0038 0.0055 0.0334
Loa Loa (eye worm) hypothetical protein 0.0051 0.0117 0.012
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0051 0.0117 0.2218
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Leishmania major pyruvate kinase 0.0038 0.0055 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Onchocerca volvulus 0.0055 0.0136 0.0081
Loa Loa (eye worm) hypothetical protein 0.0268 0.1158 0.1187
Echinococcus multilocularis ecdysone induced protein 78C 0.0096 0.0334 0.2777
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0096 0.0334 0.0342
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Schistosoma mansoni thyroid hormone receptor 0.0096 0.0334 1
Onchocerca volvulus 0.0045 0.0091 0.0036
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Echinococcus granulosus Nuclear hormone receptor HR96 0.0045 0.0091 0.0325
Loa Loa (eye worm) nuclear hormone receptor 0.0045 0.0091 0.0093
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0096 0.0334 0.0342
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0045 0.0091 0.1284
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0045 0.0091 0.0648
Schistosoma mansoni zinc finger protein 0.0045 0.0091 0.1284
Echinococcus granulosus nuclear receptor nhr 48 0.0045 0.0091 0.0325
Schistosoma mansoni nuclear receptor 0.0045 0.0091 0.1284
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0096 0.0334 0.0287
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0096 0.0334 0.0287
Schistosoma mansoni hypothetical protein 0.0055 0.0136 0.2897
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0122 0.061
Plasmodium vivax pyruvate kinase, putative 0.0038 0.0055 0.5
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0055 0.0056
Schistosoma mansoni nuclear hormone receptor 0.0096 0.0334 1
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0055 0.0056
Trypanosoma brucei pyruvate kinase 1 0.0038 0.0055 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0096 0.0334 0.2528
Brugia malayi Steroid receptor seven-up type 2 0.0096 0.0334 0.0287
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0045 0.0091 0.0325
Mycobacterium ulcerans pyruvate kinase 0.0038 0.0055 0.5
Chlamydia trachomatis pyruvate kinase 0.0038 0.0055 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0096 0.0334 0.028
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.0055 0.5
Loa Loa (eye worm) hypothetical protein 0.2017 0.954 0.9778
Schistosoma mansoni nuclear hormone receptor 0.0045 0.0091 0.1284
Loa Loa (eye worm) hypothetical protein 0.0051 0.0117 0.012
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0051 0.0117 0.0876
Brugia malayi steroid hormone receptor 0.0096 0.0334 0.0287
Brugia malayi Nuclear hormone receptor-like 1 0.0051 0.0117 0.0064
Toxoplasma gondii pyruvate kinase PyK1 0.0038 0.0055 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0096 0.0334 0.2528
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0096 0.0334 0.0287
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0122 0.2412
Loa Loa (eye worm) steroid hormone receptor 0.0096 0.0334 0.0342
Loa Loa (eye worm) hypothetical protein 0.0038 0.0055 0.0056
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Trypanosoma brucei pyruvate kinase 1, putative 0.0038 0.0055 0.5
Echinococcus multilocularis nuclear receptor nhr 48 0.0045 0.0091 0.0648
Brugia malayi tailless protein 0.0045 0.0091 0.0037
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0045 0.0091 0.0648
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0096 0.0334 0.0287
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0096 0.0334 0.2777
Onchocerca volvulus 0.0096 0.0334 0.028
Brugia malayi ecdysone receptor 0.0045 0.0091 0.0037
Schistosoma mansoni nuclear receptor 0.0045 0.0091 0.1284
Schistosoma mansoni nuclear receptor nhr-48 0.0045 0.0091 0.1284
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0096 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0045 0.0091 0.1284
Brugia malayi nuclear hormone receptor family member odr-7 0.0045 0.0091 0.0037
Echinococcus multilocularis pyruvate kinase 0.0038 0.0055 0.0334
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0096 0.0334 0.0342
Brugia malayi nuclear receptor RXR 0.0045 0.0091 0.0037
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0045 0.0091 0.0036
Brugia malayi nuclear receptor NHR-67 0.0045 0.0091 0.0037
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0096 0.0334 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0096 0.0334 0.0342
Loa Loa (eye worm) nuclear receptor nhr-7B 0.2063 0.9757 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0045 0.0091 0.0648
Loa Loa (eye worm) DR-78 0.0045 0.0091 0.0093
Schistosoma mansoni RAR-like nuclear receptor 0.0096 0.0334 1
Brugia malayi hypothetical protein 0.0268 0.1158 0.1137
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0096 0.0334 0.0287
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.0122 0.0125
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0096 0.0334 0.0342
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Mycobacterium tuberculosis Probable pyruvate kinase PykA 0.0038 0.0055 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0096 0.0334 0.2777
Brugia malayi nuclear hormone receptor 0.2063 0.9757 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0051 0.0117 0.012
Plasmodium falciparum pyruvate kinase 0.0038 0.0055 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0096 0.0334 0.2777
Brugia malayi conserved hypotetical protein 0.0045 0.0091 0.0037
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0096 0.0334 0.2777
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0096 0.0334 0.2777
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0045 0.0091 0.0325
Brugia malayi orphan nuclear receptor NR2E1 0.0045 0.0091 0.0037
Brugia malayi Nuclear hormone receptor-like 1 0.0051 0.0117 0.0064
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0055 0.0136 0.0083
Schistosoma mansoni steroid hormone receptor ad4bp 0.0096 0.0334 1
Trypanosoma cruzi pyruvate kinase 2, putative 0.0038 0.0055 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0096 0.0334 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0096 0.0334 0.2777
Leishmania major pyruvate kinase 0.0038 0.0055 0.5
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0045 0.0091 0.0036
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0096 0.0334 0.0342
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Brugia malayi nuclear hormone receptor 0.0096 0.0334 0.0287
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Schistosoma mansoni nuclear hormone receptor 0.0045 0.0091 0.1284
Brugia malayi Nuclear hormone receptor E75 0.0045 0.0091 0.0037
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0096 0.0334 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.0122 0.061
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Onchocerca volvulus 0.0045 0.0091 0.0036
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0096 0.0334 0.0287
Schistosoma mansoni coup transcription factor 0.0096 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0096 0.0334 0.0287
Brugia malayi ecdysteroid receptor 0.0096 0.0334 0.0287
Loa Loa (eye worm) hypothetical protein 0.0051 0.0117 0.012
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0096 0.0334 0.2528
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0096 0.0334 0.0287
Loa Loa (eye worm) hypothetical protein 0.0051 0.0117 0.012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0122 0.2412
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0096 0.0334 0.0287
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0096 0.0334 0.2528
Onchocerca volvulus Bile acid receptor homolog 0.0096 0.0334 0.028
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0096 0.0334 0.2528
Echinococcus multilocularis survival motor neuron protein 1 0.0268 0.1158 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0096 0.0334 0.2528
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.0122 0.2412
Brugia malayi Nuclear hormone receptor-like 1 0.0096 0.0334 0.0287
Brugia malayi hypothetical protein 0.0051 0.0117 0.0064
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0096 0.0334 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Brugia malayi nuclear receptor NHR-88 0.0045 0.0091 0.0037
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Loa Loa (eye worm) hypothetical protein 0.0096 0.0334 0.0342
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0045 0.0091 0.0037
Entamoeba histolytica pyruvate kinase, putative 0.0026 0 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0045 0.0091 0.0325
Brugia malayi hypothetical protein 0.0045 0.0091 0.0037
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0096 0.0334 0.0287
Brugia malayi nuclear receptor RXR 0.0051 0.0117 0.0064
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0045 0.0091 0.0648
Loa Loa (eye worm) pyruvate kinase 0.0038 0.0055 0.0056
Brugia malayi hypothetical protein 0.0051 0.0117 0.0064
Echinococcus multilocularis FTZ F1 alpha 0.0096 0.0334 0.2777
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0122 0.0924
Trichomonas vaginalis pyruvate kinase, putative 0.0038 0.0055 0.5
Mycobacterium leprae Probable pyruvate kinase PykA 0.0038 0.0055 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0045 0.0091 0.0648
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0051 0.0117 0.2218
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0096 0.0334 0.0342
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0096 0.0334 0.2528
Brugia malayi hypothetical protein 0.0045 0.0091 0.0037
Brugia malayi Nuclear hormone receptor E75 0.0045 0.0091 0.0037
Schistosoma mansoni survival motor neuron protein 0.0055 0.0136 0.2897
Brugia malayi nuclear receptor NHR-88 0.0096 0.0334 0.0287
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0096 0.0334 0.0287
Giardia lamblia Pyruvate kinase 0.0038 0.0055 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.0091 0.0093
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.0122 0.0924
Loa Loa (eye worm) hypothetical protein 0.0051 0.0117 0.012

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 66 % Antimycobacterial activity against Mycobacterium tuberculosis H37Rv at 6.25 ug/ml after 4 days by microplate alamar blue assay ChEMBL. 18977145
LC50 (ADMET) = 35.93 ug ml-1 Cytotoxicity against HEK293 cells after 72 hrs by MTT assay ChEMBL. 18977145
MIC (functional) > 6.25 ug ml-1 Antimycobacterial activity against Mycobacterium tuberculosis H37Rv after 4 days by microplate alamar blue assay ChEMBL. 18977145
pKb (functional) Antagonist activity at guinea pig ileum histamine H1 receptor at 0.3 x 10'4 M ChEMBL. 18977145

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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