Detailed information for compound 1073649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.51 | Formula: C23H30N4O2
  • H donors: 3 H acceptors: 2 LogP: 3.44 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCc1cccc(c1O)CNNC(=O)CN1CCN(CC1)Cc1ccccc1
  • InChi: 1S/C23H30N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,24,29H,1,7,12-18H2,(H,25,28)
  • InChiKey: YHDPJRDWYWRQJX-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
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.2762 1
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0587 0.2124
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0106 0.0071
Brugia malayi ecdysteroid receptor 0.0011 0.0106 0.0384
Loa Loa (eye worm) hypothetical protein 0.0105 0.2086 0.7552
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0106 0.0074
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0106 0.0403
Treponema pallidum bacterioferrin (TpF1) 0.0018 0.0242 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0654 0.7947
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0654 0.7947
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0106 0.0074
Echinococcus multilocularis protein patched 0.0045 0.0818 0.0786
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2762 0.2849
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0654 0.0883
Echinococcus granulosus Smad4 0.0009 0.0049 0.0014
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0654 0.2369
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0654 0.0883
Loa Loa (eye worm) MH2 domain-containing protein 0.0127 0.2558 0.9262
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0654 0.0883
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2762 0.2849
Schistosoma mansoni ferritin light chain 0.0018 0.0242 0.0216
Schistosoma mansoni hypothetical protein 0.0074 0.1424 0.1451
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0818 0.0786
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0049 0.0014
Loa Loa (eye worm) hypothetical protein 0.0108 0.2145 0.7766
Brugia malayi MH2 domain containing protein 0.0127 0.2558 0.9262
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0106 0.0071
Mycobacterium ulcerans hypothetical protein 0.0037 0.0654 1
Schistosoma mansoni cpg binding protein 0.0034 0.0588 0.0578
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0106 0.0384
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0654 1
Echinococcus multilocularis expressed protein 0.0018 0.0242 0.0208
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0106 0.0384
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0049 0.0014
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0077 0.0042
Echinococcus multilocularis Niemann Pick C1 protein 0.015 0.3039 0.3014
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0654 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0106 0.0384
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0074 0.0269
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0106 0.0384
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0106 0.0071
Toxoplasma gondii histone lysine methyltransferase SET1 0.0061 0.1161 1
Echinococcus granulosus expressed conserved protein 0.0099 0.1951 0.1923
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0587 0.0553
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0106 0.0403
Schistosoma mansoni ferritin light chain 0.0018 0.0242 0.0216
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0587 0.0553
Schistosoma mansoni apoferritin-2 0.0018 0.0242 0.0216
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0654 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0069 0.1316 0.1338
Echinococcus granulosus GPCR family 2 0.0034 0.0587 0.0553
Brugia malayi beta-lactamase 0.0037 0.0654 0.2369
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0106 0.0074
Schistosoma mansoni patched 1 0.0045 0.0818 0.0818
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0654 0.0621
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0654 0.0883
Loa Loa (eye worm) hypothetical protein 0.0131 0.2629 0.9517
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0106 0.0071
Mycobacterium tuberculosis Conserved protein 0.0037 0.0654 0.0883
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0654 0.7947
Mycobacterium tuberculosis Conserved protein 0.0037 0.0654 0.0883
Leishmania major hypothetical protein, conserved 0.0037 0.0654 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.2145 0.7766
Schistosoma mansoni cpg binding protein 0.0034 0.0588 0.0578
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0654 0.7947
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.1424 0.5154
Echinococcus granulosus cpg binding protein 0.0034 0.0588 0.0555
Schistosoma mansoni smad1 5 8 and 0.0009 0.0049 0.0014
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0818 0.0786
Trichomonas vaginalis ferritin, putative 0.0018 0.0242 0.2783
Brugia malayi RNA binding protein 0.0137 0.2762 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0106 0.0071
Loa Loa (eye worm) histone methyltransferase 0.001 0.0077 0.0278
Schistosoma mansoni ferritin 0.0018 0.0242 0.0216
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0818 0.0786
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0587 0.2124
Brugia malayi nuclear hormone receptor 0.0011 0.0106 0.0384
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.212 0.2179
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0106 0.0384
Loa Loa (eye worm) hypothetical protein 0.0037 0.0654 0.2369
Schistosoma mansoni hypothetical protein 0.0034 0.0587 0.0576
Onchocerca volvulus Huntingtin homolog 0.0131 0.2629 1
Echinococcus granulosus Niemann Pick C1 protein 0.0105 0.2086 0.2058
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0106 0.0074
Mycobacterium ulcerans beta-lactamase 0.0037 0.0654 1
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2762 0.2849
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0106 0.0074
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0106 0.0071
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0106 0.0074
Schistosoma mansoni smad1 5 8 and 0.0009 0.0049 0.0014
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0106 0.0384
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0106 0.0071
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0238 0.4907 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0106 0.0384
Loa Loa (eye worm) beta-lactamase 0.0037 0.0654 0.2369
Loa Loa (eye worm) hypothetical protein 0.0037 0.0654 0.2369
Onchocerca volvulus 0.0037 0.0654 0.249
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0106 0.0071
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0106 0.0071
Schistosoma mansoni Smad4 0.0009 0.0049 0.0014
Loa Loa (eye worm) hypothetical protein 0.0055 0.1033 0.3739
Brugia malayi CHE-14 protein 0.0045 0.0818 0.2963
Brugia malayi nuclear receptor NHR-88 0.0011 0.0106 0.0384
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0654 0.0883
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0049 0.0177
Schistosoma mansoni hypothetical protein 0.0043 0.0784 0.0782
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0106 0.0071
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0654 0.0883
Schistosoma mansoni ferritin 0.0018 0.0242 0.0216
Brugia malayi steroid hormone receptor 0.0011 0.0106 0.0384
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.2762 1
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0106 0.0074
Brugia malayi Niemann-Pick C1 protein precursor 0.0105 0.2086 0.7552
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.2145 0.7766
Loa Loa (eye worm) transcription factor SMAD2 0.0127 0.2558 0.9262
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0654 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0106 0.0384
Echinococcus multilocularis tar DNA binding protein 0.0137 0.2762 0.2736
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0106 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0106 0.0384
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0106 0.0384
Loa Loa (eye worm) hypothetical protein 0.0074 0.1424 0.5154
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0106 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0106 0.0384
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0106 0.0071
Schistosoma mansoni hypothetical protein 0.0043 0.0784 0.0782
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0077 0.0042
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0106 0.0384
Loa Loa (eye worm) Smad1 0.0009 0.0049 0.0177
Brugia malayi MH2 domain containing protein 0.0009 0.0049 0.0177
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0106 0.0074
Mycobacterium leprae Probable lipase LipE 0.0037 0.0654 1
Brugia malayi MH1 domain containing protein 0.0009 0.0049 0.0177
Schistosoma mansoni apoferritin-2 0.0018 0.0242 0.0216
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0654 0.0647
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0106 0.0384
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0106 0.0384
Echinococcus multilocularis ferritin 0.0018 0.0242 0.0208
Brugia malayi hypothetical protein 0.0131 0.2629 0.9517
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0106 0.0071
Onchocerca volvulus Huntingtin homolog 0.0131 0.2629 1
Echinococcus granulosus ferritin 0.0018 0.0242 0.0208
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0654 1
Toxoplasma gondii ABC1 family protein 0.0037 0.0654 0.5637
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0106 0.0074
Brugia malayi beta-lactamase family protein 0.0037 0.0654 0.2369
Loa Loa (eye worm) hypothetical protein 0.0037 0.0654 0.2369
Echinococcus multilocularis dnaJ subfamily B 0.0461 0.9604 0.9603
Mycobacterium tuberculosis Conserved protein 0.0037 0.0654 0.0883
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0106 0.0384
Loa Loa (eye worm) hypothetical protein 0.0045 0.0818 0.2963
Schistosoma mansoni hypothetical protein 0.0461 0.9604 1
Schistosoma mansoni hypothetical protein 0.0034 0.0587 0.0576
Schistosoma mansoni ferritin 0.0018 0.0242 0.0216
Brugia malayi MH2 domain containing protein 0.0009 0.0049 0.0177
Brugia malayi CXXC zinc finger family protein 0.0032 0.0549 0.1988
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0106 0.0403
Echinococcus granulosus dnaJ subfamily B 0.0461 0.9604 0.9603
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0049 0.0177
Schistosoma mansoni hypothetical protein 0.0034 0.0587 0.0576
Brugia malayi beta-lactamase family protein 0.0037 0.0654 0.2369
Loa Loa (eye worm) hypothetical protein 0.0131 0.2629 0.9517
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0587 0.2124
Schistosoma mansoni ferritin 0.0018 0.0242 0.0216
Schistosoma mansoni hypothetical protein 0.0043 0.0784 0.0782
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0106 0.0384
Loa Loa (eye worm) CXXC zinc finger family protein 0.0032 0.0549 0.1988
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0106 0.0071
Mycobacterium ulcerans lipase LipD 0.0037 0.0654 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0654 0.0647
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0106 0.0384
Onchocerca volvulus 0.0032 0.0549 0.2089
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0106 0.0074
Schistosoma mansoni smad 0.0009 0.0049 0.0014
Loa Loa (eye worm) RNA binding protein 0.0137 0.2762 1
Brugia malayi TAR-binding protein 0.0137 0.2762 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0654 0.7947
Echinococcus multilocularis expressed conserved protein 0.0099 0.1951 0.1923
Loa Loa (eye worm) hypothetical protein 0.0034 0.0587 0.2124
Schistosoma mansoni smad1 5 8 and 0.0009 0.0049 0.0014
Echinococcus multilocularis protein dispatched 1 0.0051 0.0953 0.0921
Echinococcus multilocularis cpg binding protein 0.0034 0.0588 0.0555
Brugia malayi MH1 domain containing protein 0.0009 0.0049 0.0177
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0654 0.2369
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0818 0.2963
Echinococcus multilocularis smad 0.0009 0.0049 0.0014
Echinococcus granulosus tar DNA binding protein 0.0137 0.2762 0.2736
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0049 0.0014
Onchocerca volvulus 0.0011 0.0106 0.0403
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0587 0.0553
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Brugia malayi Smad1 0.0009 0.0049 0.0177
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0106 0.0384
Echinococcus granulosus Niemann Pick C1 protein 0.015 0.3039 0.3014
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Echinococcus granulosus smad 0.0009 0.0049 0.0014
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.2145 0.7766
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0654 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0106 0.0384
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0106 0.0074
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0654 0.0621
Echinococcus multilocularis Smad4 0.0009 0.0049 0.0014
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0105 0.2086 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0106 0.0071
Trichomonas vaginalis esterase, putative 0.0037 0.0654 0.7947
Echinococcus granulosus expressed protein 0.0018 0.0242 0.0208
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0106 0.0384
Schistosoma mansoni coup transcription factor 0.0011 0.0106 0.0074
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0587 0.0553
Loa Loa (eye worm) hypothetical protein 0.0037 0.0654 0.2369
Loa Loa (eye worm) hypothetical protein 0.0037 0.0654 0.2369
Echinococcus multilocularis GPCR, family 2 0.0034 0.0587 0.0553
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0106 0.0071
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0049 0.0014
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0106 0.0071
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2762 0.2849
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0106 0.0071
Loa Loa (eye worm) hypothetical protein 0.0037 0.0654 0.2369
Schistosoma mansoni hypothetical protein 0.0043 0.0784 0.0782
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0018 0.0242 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0106 0.0071
Onchocerca volvulus 0.0037 0.0654 0.249
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0106 0.0384
Loa Loa (eye worm) TAR-binding protein 0.0137 0.2762 1
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2762 0.2849
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0049 0.0014
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0384
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0818 1
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0654 0.0883
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0106 0.0384
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0106 0.0074
Schistosoma mansoni cpg binding protein 0.0032 0.0549 0.0537
Echinococcus multilocularis Niemann Pick C1 protein 0.0105 0.2086 0.2058
Onchocerca volvulus 0.0037 0.0654 0.249
Schistosoma mansoni hypothetical protein 0.0034 0.0587 0.0576
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0654 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 17.1 % Activation of 6xHis-tagged recombinant caspase 3 expressed in Escherichia coli BL21 (DE3) at 10 uM after 30 mins in absence of zinc ion ChEMBL. 19708658
IC50 (functional) = 59 uM Cytotoxicity against human U937 cells after 72 hrs by sulforhodamine B assay ChEMBL. 19708658

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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