Detailed information for compound 36641

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 312.363 | Formula: C18H20N2O3
  • H donors: 1 H acceptors: 1 LogP: 2.25 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2NC(c3ccc(cc3)C)[N+](=C(c2cc1OC)C)[O-]
  • InChi: 1S/C18H20N2O3/c1-11-5-7-13(8-6-11)18-19-15-10-17(23-4)16(22-3)9-14(15)12(2)20(18)21/h5-10,18-19H,1-4H3
  • InChiKey: OYGXGTBMPANBEJ-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
Schistosoma mansoni DNA topoisomerase type I 0.021 0.2372 0.2372
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0069 0.0488 0.0488
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Schistosoma mansoni thyroid hormone receptor 0.0069 0.0488 0.0488
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0162 0.1727 0.4134
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0161 0.1724 0.8655
Brugia malayi bHLH-PAS transcription factor 0.0041 0.011 0.0319
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0181 0.0109
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0069 0.0488 0.1427
Echinococcus granulosus thioredoxin glutathione reductase 0.0043 0.0145 0.0145
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Brugia malayi Thioredoxin reductase 0.0043 0.0137 0.04
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0144
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Echinococcus granulosus single minded 2 0.0041 0.011 0.011
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.0181 0.0383
Onchocerca volvulus Protein ultraspiracle homolog 0.0069 0.0488 0.1549
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0181 0.0365
Schistosoma mansoni DNA topoisomerase type I 0.0157 0.1667 0.1667
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0069 0.0488 0.1427
Echinococcus multilocularis FTZ F1 alpha 0.0069 0.0488 0.0488
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0069 0.0488 0.1427
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0069 0.0488 0.1427
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0069 0.0488 0.0488
Mycobacterium ulcerans hypothetical protein 0.018 0.1971 1
Brugia malayi nuclear hormone receptor 0.0069 0.0488 0.1427
Loa Loa (eye worm) hypothetical protein 0.0303 0.3621 1
Echinococcus multilocularis microtubule associated protein 2 0.078 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0069 0.0488 0.0488
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0098 0.087 0.3997
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Onchocerca volvulus 0.0268 0.3147 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0098 0.087 0.3997
Onchocerca volvulus 0.0041 0.011 0.0347
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0069 0.0488 0.1427
Echinococcus granulosus thyroid hormone receptor alpha 0.0033 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0144
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0069 0.0488 0.0488
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0098 0.087 0.3997
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0069 0.0488 0.0488
Brugia malayi steroid hormone receptor 0.0069 0.0488 0.1427
Echinococcus multilocularis ras gtpase 0.0288 0.3418 0.3417
Loa Loa (eye worm) hypoxia-induced factor 1 0.017 0.1842 0.5086
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0055 0.0301 0.03
Plasmodium vivax thioredoxin reductase, putative 0.0043 0.0137 0.0512
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0033 0.0001 0.0001
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0069 0.0488 0.1549
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0069 0.0488 0.1427
Brugia malayi hypoxia-induced factor 1 0.017 0.1842 0.5389
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0069 0.0488 0.1347
Schistosoma mansoni steroid hormone receptor ad4bp 0.0069 0.0488 0.0488
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0036 0.0053 0.0052
Brugia malayi DNA topoisomerase I 0.021 0.2372 0.6942
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0069 0.0488 0.0488
Echinococcus granulosus ecdysone induced protein 78C 0.0069 0.0488 0.0488
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Trichomonas vaginalis ral, putative 0.0288 0.3418 0.8509
Toxoplasma gondii DNA topoisomerase I, putative 0.021 0.2372 0.6537
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.1727 0.3978
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0069 0.0488 0.0488
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0108 0.1016 0.4791
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0017 0.0016
Schistosoma mansoni DNA topoisomerase type I 0.0157 0.1667 0.1667
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0069 0.0488 0.1347
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0069 0.0488 0.1427
Schistosoma mansoni single-minded 0.0055 0.0301 0.03
Echinococcus multilocularis ecdysone induced protein 78C 0.0069 0.0488 0.0488
Echinococcus multilocularis thyroid hormone receptor alpha 0.0069 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Leishmania major DNA topoisomerase IB, large subunit 0.0157 0.1667 0.383
Mycobacterium ulcerans DNA polymerase IV 0.0046 0.0181 0.0383
Trypanosoma brucei DNA polymerase IV, putative 0.0046 0.0181 0.0365
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.0207 0.0176
Trichomonas vaginalis ras-dva small GTPase, putative 0.0288 0.3418 0.8509
Onchocerca volvulus Bile acid receptor homolog 0.0069 0.0488 0.1549
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0036 0.0053 0.0052
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0069 0.0488 0.0488
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0036 0.0053 0.0144
Brugia malayi nuclear receptor NHR-88 0.0069 0.0488 0.1427
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0048 0.0207 0.0176
Echinococcus granulosus Nuclear hormone receptor HR96 0.0033 0.0001 0.0001
Trypanosoma brucei DNA polymerase IV, putative 0.0039 0.0082 0.0124
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0069 0.0488 0.0488
Leishmania major mitochondrial DNA polymerase beta 0.0341 0.4132 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0017 0.0044
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0069 0.0488 0.0488
Trypanosoma brucei trypanothione reductase 0.0043 0.0137 0.0258
Brugia malayi Steroid receptor seven-up type 2 0.0069 0.0488 0.1427
Brugia malayi nuclear receptor RXR 0.0036 0.0053 0.0153
Trichomonas vaginalis dexras1, putative 0.0288 0.3418 0.8509
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0069 0.0488 0.0488
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0181 0.0109
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0181 0.0109
Schistosoma mansoni retinoic acid receptor RXR 0.0069 0.0488 0.0488
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0157 0.1667 0.3989
Giardia lamblia Fructose-bisphosphate aldolase 0.033 0.3985 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0341 0.4132 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0144
Trichomonas vaginalis rap1 and, putative 0.0288 0.3418 0.8509
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0144
Trichomonas vaginalis set domain proteins, putative 0.0268 0.3147 0.7798
Loa Loa (eye worm) hypothetical protein 0.0184 0.2033 0.5615
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0108 0.1016 0.4791
Loa Loa (eye worm) hypothetical protein 0.0036 0.0053 0.0144
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0069 0.0488 0.0488
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0303 0.3621 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0036 0.0053 0.0052
Brugia malayi hypothetical protein 0.0036 0.0053 0.0153
Loa Loa (eye worm) Ras protein let-60 0.0288 0.3418 0.9439
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0069 0.0488 0.1347
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0069 0.0488 0.1427
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0036 0.0053 0.0053
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0161 0.1724 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0069 0.0488 0.1427
Loa Loa (eye worm) steroid hormone receptor 0.0069 0.0488 0.1347
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0034 0.0017 0.0016
Loa Loa (eye worm) hypothetical protein 0.0303 0.3621 1
Schistosoma mansoni RAR-like nuclear receptor 0.0069 0.0488 0.0488
Brugia malayi Ras protein let-60 0.0288 0.3418 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0235 0.2712 0.7491
Brugia malayi glutathione reductase 0.0043 0.0137 0.04
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0048 0.0207 0.0176
Echinococcus granulosus DNA topoisomerase 1 0.021 0.2372 0.2372
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0069 0.0488 0.1347
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0034 0.0017 0.0016
Echinococcus multilocularis DNA topoisomerase 1 0.021 0.2372 0.2372
Echinococcus granulosus nuclear receptor nhr 48 0.0033 0.0001 0.0001
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0341 0.4132 1
Brugia malayi Pre-SET motif family protein 0.0034 0.0017 0.0047
Echinococcus granulosus Nuclear hormone receptor HR96 0.0033 0.0001 0.0001
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0341 0.4132 1
Brugia malayi hypothetical protein 0.0184 0.2033 0.5948
Schistosoma mansoni microtubule-associated protein tau 0.078 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0017 0.0016
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0069 0.0488 0.0488
Brugia malayi photoreceptor-specific nuclear receptor 0.0069 0.0488 0.1427
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0069 0.0488 0.1427
Brugia malayi ecdysteroid receptor 0.0069 0.0488 0.1427
Loa Loa (eye worm) thioredoxin reductase 0.0043 0.0137 0.0378
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.033 0.3985 1
Brugia malayi Nuclear hormone receptor-like 1 0.0069 0.0488 0.1427
Trypanosoma brucei unspecified product 0.0039 0.0082 0.0124
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0058 0.0348 0.0527
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0161 0.1724 0.8675
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0069 0.0488 0.0488
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0069 0.0488 0.1427
Leishmania major DNA topoisomerase type IB small subunit 0.0053 0.0271 0.0334
Brugia malayi hypothetical protein 0.0036 0.0053 0.0153
Echinococcus granulosus ras gtpase 0.0288 0.3418 0.3418
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0069 0.0488 0.0488
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0069 0.0488 0.1347
Loa Loa (eye worm) hypothetical protein 0.0288 0.3418 0.9439
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0069 0.0488 0.1427
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0069 0.0488 0.0488
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0069 0.0488 0.1347
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0053 0.0153
Plasmodium vivax topoisomerase I, putative 0.021 0.2372 1
Trichomonas vaginalis GTP-binding protein rit, putative 0.0288 0.3418 0.8509
Schistosoma mansoni coup transcription factor 0.0069 0.0488 0.0488
Mycobacterium tuberculosis Conserved hypothetical protein 0.018 0.1971 1
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0053 0.0271 0.0334
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Onchocerca volvulus 0.0069 0.0488 0.1549
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0162 0.1727 0.3978
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.033 0.3985 1
Treponema pallidum fructose-bisphosphate aldolase 0.033 0.3985 0.5
Brugia malayi Pre-SET motif family protein 0.0235 0.2712 0.7936
Toxoplasma gondii hypothetical protein 0.0303 0.3621 1
Brugia malayi PAS domain containing protein 0.0055 0.0301 0.0879
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0069 0.0488 0.1347
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Schistosoma mansoni nuclear hormone receptor 0.0069 0.0488 0.0488
Echinococcus multilocularis dna polymerase kappa 0.0046 0.0181 0.018
Loa Loa (eye worm) hypothetical protein 0.0035 0.0031 0.0085
Mycobacterium tuberculosis Probable oxidoreductase 0.0108 0.1016 0.4791
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0069 0.0488 0.0488
Brugia malayi Nuclear hormone receptor-like 1 0.0036 0.0053 0.0153
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0034 0.0017 0.0016
Toxoplasma gondii thioredoxin reductase 0.0043 0.0137 0.0335
Loa Loa (eye worm) glutathione reductase 0.0043 0.0137 0.0378
Schistosoma mansoni thyroid hormone receptor 0.0069 0.0488 0.0488
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0033 0.0001 0.0001
Plasmodium falciparum topoisomerase I 0.021 0.2372 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0034 0.0017 0.0017
Plasmodium vivax glutathione reductase, putative 0.0043 0.0137 0.0512
Brugia malayi polk-prov protein 0.0035 0.0031 0.009
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0069 0.0488 0.1427
Echinococcus multilocularis thioredoxin glutathione reductase 0.0043 0.0145 0.0144
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0048 0.0207 0.043
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.033 0.3985 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0046 0.0181 0.0365
Echinococcus granulosus FTZ F1 alpha 0.0069 0.0488 0.0488
Echinococcus granulosus dna polymerase kappa 0.0046 0.0181 0.0181
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0108 0.1016 0.1705
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0034 0.0017 0.0016
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0053 0.0271 0.0584
Loa Loa (eye worm) hypothetical protein 0.0069 0.0488 0.1347
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0069 0.0488 0.0488
Toxoplasma gondii hypothetical protein 0.0055 0.0302 0.0791
Loa Loa (eye worm) hypothetical protein 0.0303 0.3621 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0157 0.1667 0.383
Trypanosoma cruzi DNA polymerase kappa, putative 0.0046 0.0181 0.0109
Onchocerca volvulus 0.0034 0.0017 0.0051
Echinococcus multilocularis transfer RNA-Lys 0.0041 0.011 0.0109
Mycobacterium tuberculosis Probable reductase 0.0098 0.087 0.3997
Mycobacterium tuberculosis Probable dehydrogenase 0.0098 0.087 0.3997
Trichomonas vaginalis rheb, putative 0.0288 0.3418 0.8509
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0069 0.0488 0.0488
Loa Loa (eye worm) DNA topoisomerase I 0.021 0.2372 0.6552
Brugia malayi Ras-related protein R-Ras2 0.0288 0.3418 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0098 0.087 0.3997

Activities

Activity type Activity value Assay description Source Reference
CF (functional) = 45 % Inotropic activity of compound was evaluated as % increase in cardiac force at a dose of 1.87 (mg/Kg) in anesthetized dog ChEMBL. No reference
HR (functional) = 10 % Inotropic activity of compound was evaluated as % change in heart rate at a dose of 1.87 (mg/Kg) in anesthetized dog ChEMBL. No reference
MABP (functional) = -6 % Inotropic activity of compound was evaluated as % change in mean arterial blood pressure at a dose of 1.87 (mg/Kg) in anesthetized dog ChEMBL. No reference

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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