Detailed information for compound 1582330

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.442 | Formula: C21H26N2O4
  • H donors: 1 H acceptors: 1 LogP: 2.93 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CN1CCC1(C)C(=O)Nc1ccc(c(c1)OC)OC
  • InChi: 1S/C21H26N2O4/c1-21(11-12-23(21)14-15-5-8-17(25-2)9-6-15)20(24)22-16-7-10-18(26-3)19(13-16)27-4/h5-10,13H,11-12,14H2,1-4H3,(H,22,24)
  • InChiKey: JQVAKOXJRPMTTO-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 SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi NNMT/PNMT/TEMT family protein 0.0867 0.7849 0.8505
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0095 0.0715 0.1188
Schistosoma mansoni microtubule-associated protein tau 0.0669 0.6023 1
Brugia malayi Pre-SET motif family protein 0.1016 0.9226 1
Schistosoma mansoni hypothetical protein 0.0028 0.009 0.015
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0175 0.3094
Leishmania major histone-lysine N-methyltransferase, putative 0.0048 0.0278 0.1617
Echinococcus granulosus microtubule associated protein 2 0.0669 0.6023 1
Schistosoma mansoni hypothetical protein 0.0037 0.0175 0.029
Echinococcus multilocularis hepatoma derived growth factor protein 0.0037 0.0175 0.029
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.002 0.0016 0.0026
Loa Loa (eye worm) SET domain-containing protein 0.0289 0.2506 0.2704
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0057 0.0364 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0153 0.1247 0.207
Loa Loa (eye worm) hypothetical protein 0.0867 0.7849 0.8505
Loa Loa (eye worm) Carm1-pending protein 0.014 0.113 0.121
Leishmania major hypothetical protein, conserved 0.0048 0.0278 0.1617
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0095 0.0715 0.1188
Echinococcus granulosus histone lysine methyltransferase setb 0.0153 0.1247 0.207
Trypanosoma cruzi arginine N-methyltransferase, putative 0.0057 0.0364 1
Loa Loa (eye worm) hypothetical protein 0.0104 0.0794 0.0845
Schistosoma mansoni methyl-cpg binding protein mbd 0.0025 0.0063 0.0104
Schistosoma mansoni protein arginine n-methyltransferase 0.014 0.113 0.1876
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.1016 0.9226 1
Toxoplasma gondii hypothetical protein 0.0164 0.1349 1
Schistosoma mansoni DNA (cytosine-5)-methyltransferase 0.0153 0.125 0.2076
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit 0.0057 0.0364 0.2358
Entamoeba histolytica hypothetical protein 0.0057 0.0364 0.2358
Brugia malayi Bromodomain containing protein 0.0026 0.0077 0.0068
Schistosoma mansoni enhancer of zeste ezh 0.0289 0.2506 0.4161
Echinococcus multilocularis disco interacting protein 2 0.0075 0.0523 0.0869
Echinococcus granulosus histone lysine n methyltransferase suv420h1 0.0131 0.1041 0.1728
Schistosoma mansoni hypothetical protein 0.0037 0.0175 0.029
Echinococcus multilocularis microtubule associated protein 2 0.0669 0.6023 1
Toxoplasma gondii DNA methyltransferase 2, putative 0.0153 0.125 0.9214
Echinococcus multilocularis histone lysine n methyltransferase setb1 0.0033 0.0135 0.0224
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.002 0.0016 0.0026
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0289 0.2506 0.4161
Toxoplasma gondii C-5 cytosine-specific DNA methylase superfamily protein 0.0153 0.125 0.9214
Echinococcus multilocularis histone lysine n methyltransferase suv420h1 0.0131 0.1041 0.1728
Loa Loa (eye worm) hypothetical protein 0.0025 0.0063 0.0051
Echinococcus granulosus methyl CpG binding domain protein 2 0.0025 0.0063 0.0104
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.0049 0.0283 0.047
Echinococcus multilocularis PWWP domain containing protein 2A 0.0037 0.0175 0.029
Echinococcus granulosus PWWP domain containing protein 2A 0.0037 0.0175 0.029
Loa Loa (eye worm) hypothetical protein 0.0867 0.7849 0.8505
Echinococcus granulosus hepatoma derived growth factor protein 0.0037 0.0175 0.029
Loa Loa (eye worm) hypothetical protein 0.0037 0.0175 0.0173
Schistosoma mansoni protein arginine N-methyltransferase 1 0.003 0.0107 0.0177
Echinococcus granulosus protein arginine N methyltransferase 7 0.0028 0.009 0.015
Schistosoma mansoni cpg binding protein 0.0094 0.0706 0.1172
Toxoplasma gondii hypothetical protein 0.0037 0.0175 0.0672
Onchocerca volvulus 0.0112 0.0873 0.0711
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0095 0.0715 0.4967
Echinococcus granulosus cpg binding protein 0.0094 0.0706 0.1172
Echinococcus multilocularis cpg binding protein 0.0094 0.0706 0.1172
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 0.014 0.113 0.826
Brugia malayi SET domain containing protein 0.0289 0.2506 0.2705
Echinococcus multilocularis protein arginine N methyltransferase 7 0.0028 0.009 0.015
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0164 0.1349 1
Echinococcus multilocularis histone arginine methyltransferase CARMER 0.014 0.113 0.1876
Brugia malayi CXXC zinc finger family protein 0.0093 0.0691 0.0734
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0026 0.0077 0.0128
Trichomonas vaginalis set domain proteins, putative 0.11 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.0826 0.088
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0199 0.1676 0.2783
Onchocerca volvulus 0.0199 0.1676 0.1528
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1166 0.1249
Echinococcus granulosus protein arginine N methyltransferase 8 0.003 0.0107 0.0177
Entamoeba histolytica DNA (cytosine-5)-methyltransferase, putative 0.0153 0.125 1
Schistosoma mansoni cpg binding protein 0.0094 0.0706 0.1172
Echinococcus multilocularis peregrin 0.0037 0.0175 0.029
Loa Loa (eye worm) hypothetical protein 0.0066 0.0447 0.0468
Trypanosoma cruzi transcription elongation factor-like protein, putative 0.0037 0.0175 0.3094
Echinococcus granulosus DNA methyltransferase 2, putative 0.0153 0.125 0.2076
Echinococcus granulosus histone arginine methyltransferase CARMER 0.014 0.113 0.1876
Onchocerca volvulus 0.0075 0.0523 0.0355
Trypanosoma cruzi Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.0048 0.0278 0.6854
Schistosoma mansoni hepatoma derived growth factor 0.0037 0.0175 0.029
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0026 0.0077 0.0128
Schistosoma mansoni cpg binding protein 0.0093 0.0691 0.1147
Loa Loa (eye worm) hypothetical protein 0.0075 0.0523 0.0551
Schistosoma mansoni phd finger protein 0.0037 0.0175 0.029
Schistosoma mansoni hypothetical protein 0.0037 0.0175 0.029
Trypanosoma brucei Histone methylation protein DOT1, putative 0.0048 0.0278 0.1617
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0153 0.1247 0.207
Brugia malayi SET domain containing protein 0.0116 0.0903 0.0964
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.003 0.0107 0.0017
Plasmodium falciparum histone-lysine N-methyltransferase, putative 0.008 0.0572 0.3741
Schistosoma mansoni suppressor of variegation 4-20-related 0.0131 0.1041 0.1728
Trypanosoma cruzi transcription elongation factor s-II, putative 0.0037 0.0175 0.3094
Echinococcus granulosus histone lysine n methyltransferase setb1 0.0033 0.0135 0.0224
Echinococcus multilocularis histone h3 methyltransferase 0.0379 0.3334 0.5535
Echinococcus multilocularis DNA methyltransferase 2, putative 0.0153 0.125 0.2076
Loa Loa (eye worm) PWWP domain-containing protein 0.0037 0.0175 0.0173
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0057 0.0364 0.2358
Plasmodium falciparum DNA (cytosine-5)-methyltransferase 0.0153 0.125 0.9204
Schistosoma mansoni methyl-cpg binding protein mbd 0.0025 0.0063 0.0104
Loa Loa (eye worm) hypothetical protein 0.0033 0.0135 0.013
Echinococcus multilocularis PWWP domain containing protein 2A 0.0037 0.0175 0.029
Loa Loa (eye worm) CXXC zinc finger family protein 0.0093 0.0691 0.0733
Brugia malayi Disco-interacting protein 2 homolog 0.0075 0.0523 0.0552
Echinococcus multilocularis protein arginine methyltransferase 0.003 0.0107 0.0177
Leishmania major hypothetical protein, conserved 0.0048 0.0278 0.1617
Brugia malayi MH2 domain containing protein 0.0144 0.1166 0.125
Plasmodium vivax histone-lysine N-methyltransferase, putative 0.008 0.0572 0.4065
Leishmania major arginine N-methyltransferase-like protein 0.003 0.0107 0.0144
Schistosoma mansoni SET domain protein 0.005 0.0298 0.0494
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0025 0.0063 0.0104
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.003 0.0107 0.0017
Trypanosoma brucei Histone-lysine N-methyltransferase, H3 lysine-76 specific 0.0048 0.0278 0.1617
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.0482 0.0801
Trypanosoma cruzi histone-lysine N-methyltransferase, putative 0.0048 0.0278 0.6854
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0867 0.7849 0.8505
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0289 0.2506 0.4161
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.0048 0.0278 0.6854
Loa Loa (eye worm) SET domain-containing protein 0.0131 0.1041 0.1113
Schistosoma mansoni protein arginine N-methyltransferase 1 0.003 0.0107 0.0177
Echinococcus multilocularis protein arginine N methyltransferase 8 0.003 0.0107 0.0177
Brugia malayi hypothetical protein 0.0037 0.0175 0.0174
Leishmania major modification methylase-like protein 0.0153 0.125 1
Echinococcus granulosus methyltransferase protein 5 0.0028 0.009 0.015
Echinococcus granulosus SET and MYND domain containing protein 3 0.0068 0.0463 0.0769
Onchocerca volvulus 0.0093 0.0691 0.0526
Brugia malayi Pre-SET motif family protein 0.0128 0.1017 0.1088
Brugia malayi Carm1-pending protein 0.014 0.113 0.1211
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.0424 0.2653
Trypanosoma cruzi MIZ/SP-RING zinc finger, putative 0.0037 0.0175 0.3094
Echinococcus granulosus peregrin 0.0037 0.0175 0.029
Schistosoma mansoni histone J3 methyltransferase 0.0379 0.3334 0.5535
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.0049 0.0283 0.047
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1166 0.1249
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0175 0.3094
Leishmania major hypothetical protein, conserved 0.0037 0.0175 0.073
Loa Loa (eye worm) protein arginine N-methyltransferase 0.0028 0.009 0.0081
Schistosoma mansoni hepatoma derived growth factor 0.0037 0.0175 0.029
Echinococcus granulosus histone h3 methyltransferase 0.0379 0.3334 0.5535
Toxoplasma gondii hypothetical protein 0.0048 0.0278 0.149
Echinococcus granulosus PWWP domain containing protein 2A 0.0037 0.0175 0.029
Brugia malayi PWWP domain containing protein 0.0037 0.0175 0.0174
Echinococcus granulosus protein arginine methyltransferase 0.003 0.0107 0.0177
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0153 0.1247 0.207
Brugia malayi Protein arginine N-methyltransferase 0.0028 0.009 0.0082
Brugia malayi SET domain containing protein 0.0022 0.0036 0.0023
Plasmodium vivax DNA (cytosine-5)-methyltransferase, putative 0.0153 0.125 1
Schistosoma mansoni protein arginine N-methyltransferase 1 0.003 0.0107 0.0177
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0075 0.0523 0.0869
Brugia malayi SET domain containing protein 0.0131 0.1041 0.1114
Brugia malayi hypothetical protein 0.0057 0.0364 0.0379
Trypanosoma brucei transcription elongation factor s-II, putative 0.0037 0.0175 0.073
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.003 0.0107 0.0017
Echinococcus granulosus disco interacting protein 2 0.0075 0.0523 0.0869
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0116 0.0909 0.1509
Toxoplasma gondii histone arginine methyltransferase PRMT1 0.003 0.0107 0.0133
Trypanosoma brucei cytosine-specific DNA methylase, putative 0.0153 0.125 1
Brugia malayi hypothetical protein 0.0037 0.0175 0.0174
Entamoeba histolytica hypothetical protein 0.0037 0.0175 0.073
Trypanosoma cruzi Histone methylation protein DOT1, putative 0.0048 0.0278 0.6854
Trypanosoma brucei histone-lysine n-methyltransferase 0.0048 0.0278 0.1617
Brugia malayi Histone-lysine N-methyltransferase, H3 lysine-79 specific 0.0379 0.3334 0.3603
Loa Loa (eye worm) hypothetical protein 0.0153 0.1247 0.1336
Loa Loa (eye worm) hypothetical protein 0.0057 0.0364 0.0378
Loa Loa (eye worm) hypothetical protein 0.0379 0.3334 0.3602
Schistosoma mansoni hypothetical protein 0.005 0.0297 0.0493
Echinococcus multilocularis SET and MYND domain containing protein 3 0.0068 0.0463 0.0769
Plasmodium vivax SET domain protein, putative 0.0095 0.0715 0.5322

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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