Detailed information for compound 1083440

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 321.372 | Formula: C16H23N3O4
  • H donors: 2 H acceptors: 4 LogP: 0.41 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CN1C(=O)CN(C2(C1=O)C1CC3CC2CC(C1)C3)C
  • InChi: 1S/C16H23N3O4/c1-18-8-14(21)19(7-13(20)17-23)15(22)16(18)11-3-9-2-10(5-11)6-12(16)4-9/h9-12,23H,2-8H2,1H3,(H,17,20)
  • InChiKey: ONBUBDDCNJBLAI-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
Trypanosoma brucei histone deacetylase 4 0.00971228 0.00862896 0.0369453
Echinococcus multilocularis cathepsin b 0.0101695 0.0103241 0.0182524
Schistosoma mansoni histone deacetylase 4 5 0.00971228 0.00862896 0.00862896
Loa Loa (eye worm) hypothetical protein 0.00814382 0.00281388 0.0035966
Schistosoma mansoni histone deacetylase hda2 0.0105808 0.011849 0.011849
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0357505 0.105166 0.185928
Schistosoma mansoni histone deacetylase 0.00864633 0.00467694 0.00467694
Loa Loa (eye worm) hypothetical protein 0.0373785 0.111202 0.190492
Brugia malayi Cation transporter family protein 0.00814382 0.00281388 0.00484594
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0101695 0.0103241 0.0103241
Trichomonas vaginalis histone deacetylase, putative 0.00864633 0.00467694 0.5
Plasmodium falciparum histone deacetylase, putative 0.00971228 0.00862896 1
Schistosoma mansoni phd finger protein 0.0132176 0.0216249 0.0216249
Loa Loa (eye worm) hypothetical protein 0.0299924 0.083818 0.143273
Onchocerca volvulus 0.0299924 0.083818 0.140181
Brugia malayi mbt repeat family protein 0.0949262 0.324561 0.558945
Echinococcus multilocularis histone deacetylase 6 0.00971228 0.00862896 0.0152555
Plasmodium vivax histone deacetylase 2, putative 0.00971228 0.00862896 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.158856 0.561583 0.992848
Echinococcus granulosus inhibitor of apoptosis protein 0.0299924 0.083818 0.148186
Schistosoma mansoni histone deacetylase 0.00864633 0.00467694 0.00467694
Schistosoma mansoni inhibitor of apoptosis protein 0.0299924 0.083818 0.083818
Trypanosoma cruzi histone deacetylase, putative 0.00971228 0.00862896 0.0369453
Giardia lamblia Histone deacetylase 0.00864633 0.00467694 0.5
Onchocerca volvulus 0.102252 0.35172 0.603797
Echinococcus multilocularis histone deacetylase 0.00971228 0.00862896 0.0152555
Leishmania major C-8 sterol isomerase-like protein 0.0374984 0.111646 1
Loa Loa (eye worm) hypothetical protein 0.00814382 0.00281388 0.0035966
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0299924 0.083818 0.148186
Echinococcus granulosus histone deacetylase 6 0.0105808 0.011849 0.0209483
Echinococcus multilocularis histone acetyltransferase myst3 0.0132176 0.0216249 0.0382315
Echinococcus granulosus histone deacetylase 1 0.00864633 0.00467694 0.00826857
Trichomonas vaginalis histone deacetylase, putative 0.00864633 0.00467694 0.5
Echinococcus granulosus cathepsin b 0.0101695 0.0103241 0.0182524
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.00864633 0.00467694 0.5
Leishmania major histone deacetylase, putative 0.00971228 0.00862896 0.0369453
Brugia malayi Histone deacetylase family protein 0.00971228 0.00862896 0.0148604
Schistosoma mansoni myelin transcription factor 1 myt1 0.0373785 0.111202 0.111202
Echinococcus multilocularis histone deacetylase 6 0.0105808 0.011849 0.0209483
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.00814382 0.00281388 0.00281388
Echinococcus multilocularis inhibitor of apoptosis protein 0.0299924 0.083818 0.148186
Trypanosoma cruzi histone deacetylase, putative 0.00971228 0.00862896 0.0369453
Loa Loa (eye worm) histone deacetylase 1 0.00864633 0.00467694 0.00680911
Loa Loa (eye worm) hypothetical protein 0.0101695 0.0103241 0.0165465
Echinococcus granulosus histone deacetylase 6 0.00971228 0.00862896 0.0152555
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.125549 0.438094 0.774526
Plasmodium falciparum histone deacetylase 2 0.00971228 0.00862896 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0290623 0.0803696 0.0803696
Echinococcus granulosus histone deacetylase 6 0.00971228 0.00862896 0.0152555
Loa Loa (eye worm) MBCTL1 0.0373785 0.111202 0.190492
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.125549 0.438094 0.774526
Echinococcus multilocularis histone deacetylase 7 0.00971228 0.00862896 0.0152555
Brugia malayi jmjC domain containing protein 0.0424181 0.129887 0.223685
Echinococcus multilocularis histone deacetylase 1 0.00864633 0.00467694 0.00826857
Loa Loa (eye worm) histone deacetylase 7A 0.00971228 0.00862896 0.0136236
Toxoplasma gondii histone deacetylase HDAC3 0.00864633 0.00467694 0.154619
Schistosoma mansoni hypothetical protein 0.125549 0.438094 0.438094
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0357505 0.105166 0.185928
Schistosoma mansoni histone deacetylase 4 5 0.00971228 0.00862896 0.00862896
Trypanosoma brucei histone deacetylase 3 0.00971228 0.00862896 0.0369453
Echinococcus multilocularis cathepsin b 0.0101695 0.0103241 0.0182524
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.00864633 0.00467694 0.5
Trypanosoma cruzi histone deacetylase, putative 0.00971228 0.00862896 0.0369453
Loa Loa (eye worm) hypothetical protein 0.00864633 0.00467694 0.00680911
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0373785 0.111202 0.191507
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0299924 0.083818 0.083818
Echinococcus granulosus cathepsin b 0.0101695 0.0103241 0.0182524
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.00814382 0.00281388 0.00281388
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0101695 0.0103241 0.052792
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0374984 0.111646 1
Schistosoma mansoni chromodomain helicase DNA binding protein 0.00886334 0.00548151 0.00548151
Trichomonas vaginalis histone deacetylase, putative 0.00864633 0.00467694 0.5
Echinococcus multilocularis SAM and MBT domain containing protein 0.136492 0.478667 0.846256
Leishmania major histone deacetylase, putative 0.00971228 0.00862896 0.0369453
Plasmodium falciparum JmjC domain-containing protein, putative 0.00871758 0.00494112 0.066847
Entamoeba histolytica histone deacetylase, putative 0.00864633 0.00467694 0.5
Echinococcus granulosus SAM and MBT domain containing protein 0.136492 0.478667 0.846256
Trypanosoma brucei C-8 sterol isomerase, putative 0.0374984 0.111646 1
Schistosoma mansoni sex comb on midleg homolog 0.0881977 0.299615 0.299615
Plasmodium vivax histone deacetylase, putative 0.00971228 0.00862896 1
Echinococcus multilocularis polycomb protein SCMH1 0.0881977 0.299615 0.529703
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0101695 0.0103241 0.0103241
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0299924 0.083818 0.148186
Trichomonas vaginalis histone deacetylase, putative 0.00864633 0.00467694 0.5
Loa Loa (eye worm) CHromoDomain protein family member 0.00886334 0.00548151 0.00819644
Echinococcus multilocularis histone deacetylase 3 0.00864633 0.00467694 0.00826857
Loa Loa (eye worm) hypothetical protein 0.0299924 0.083818 0.143273
Loa Loa (eye worm) jmjC domain-containing protein 0.0424181 0.129887 0.22271
Echinococcus granulosus histone deacetylase 7 0.00971228 0.00862896 0.0152555
Plasmodium vivax JmjC domain containing protein 0.00871758 0.00494112 0.066847
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.00864633 0.00467694 0.5
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.136492 0.478667 0.478667
Loa Loa (eye worm) histone deacetylase 0.00971228 0.00862896 0.0136236
Loa Loa (eye worm) mbt repeat family protein 0.0949262 0.324561 0.558391
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.158856 0.561583 0.992848
Brugia malayi mbt repeat family protein 0.164004 0.580668 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0290623 0.0803696 0.0803696
Loa Loa (eye worm) hypothetical protein 0.164004 0.580668 1
Echinococcus granulosus chromodomain helicase DNA binding protein 4 0.00886334 0.00548151 0.009691
Schistosoma mansoni hypothetical protein 0.0299924 0.083818 0.083818
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0374984 0.111646 0.192272
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.00975426 0.00878462 0.353498
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.164004 0.580668 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0373785 0.111202 0.196599
Schistosoma mansoni chromobox protein 0.0568861 0.183527 0.183527
Echinococcus granulosus histone deacetylase 0.00971228 0.00862896 0.0152555
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0337451 0.0977312 0.167264
Brugia malayi gamma-secretase subunit aph-1 0.0337451 0.0977312 0.168308
Echinococcus multilocularis histone acetyltransferase MYST2 0.0373785 0.111202 0.196599
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.159948 0.565629 1
Echinococcus multilocularis histone deacetylase 6 0.00971228 0.00862896 0.0152555
Trypanosoma brucei histone deacetylase, putative 0.00971228 0.00862896 0.0369453
Echinococcus multilocularis lysine specific demethylase 5A 0.0231702 0.0585243 0.103468
Echinococcus granulosus gamma secretase subunit aph 1 0.0337451 0.0977312 0.172783
Toxoplasma gondii histone deacetylase HDAC1 0.00971228 0.00862896 0.345962
Brugia malayi cathepsin B-like cysteine proteinase 0.0101695 0.0103241 0.0177797
Brugia malayi CHD4 protein 0.00886334 0.00548151 0.00944001
Echinococcus multilocularis chromodomain helicase DNA binding protein 4 0.00886334 0.00548151 0.009691
Loa Loa (eye worm) hypothetical protein 0.0374984 0.111646 0.191258
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0101695 0.0103241 0.0103241
Brugia malayi Histone deacetylase family protein 0.00971228 0.00862896 0.0148604
Brugia malayi Histone deacetylase 1 0.00864633 0.00467694 0.00805442
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0373785 0.111202 0.196599
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0101695 0.0103241 0.0103241
Echinococcus granulosus histone acetyltransferase myst3 0.0132176 0.0216249 0.0382315
Toxoplasma gondii histone deacetylase HDAC2 0.00864633 0.00467694 0.154619
Trichomonas vaginalis histone deacetylase, putative 0.00864633 0.00467694 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.00864633 0.00467694 0.00805442
Trypanosoma cruzi Aph-1 protein, putative 0.0132304 0.0216725 0.158882
Echinococcus granulosus lysine specific demethylase 5A 0.0290623 0.0803696 0.142089
Loa Loa (eye worm) hypothetical protein 0.019255 0.0440088 0.0746297
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0299924 0.083818 0.144348
Trichomonas vaginalis histone deacetylase, putative 0.00864633 0.00467694 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.00864633 0.00467694 0.00805442
Echinococcus granulosus tm gpcr rhodopsin 0.159948 0.565629 1
Echinococcus granulosus histone deacetylase 3 0.00864633 0.00467694 0.00826857
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0299924 0.083818 0.144348
Schistosoma mansoni hypothetical protein 0.277107 1 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0373785 0.111202 0.196599
Trypanosoma cruzi Aph-1 protein, putative 0.0132304 0.0216725 0.158882
Echinococcus granulosus polycomb protein SCMH1 0.0881977 0.299615 0.529703
Echinococcus multilocularis chromobox protein 2 0.0568861 0.183527 0.324465
Schistosoma mansoni gamma-secretase subunit aph-1 0.0337451 0.0977312 0.0977312
Loa Loa (eye worm) histone deacetylase 3 0.00864633 0.00467694 0.00680911
Toxoplasma gondii PLU-1 family protein 0.0133558 0.0221375 1
Trypanosoma brucei Aph-1 protein, putative 0.0132304 0.0216725 0.158882
Echinococcus granulosus chromobox protein 2 0.0568861 0.183527 0.324465
Onchocerca volvulus Deterin homolog 0.0299924 0.083818 0.140181
Echinococcus multilocularis gamma secretase subunit aph 1 0.0337451 0.0977312 0.172783
Schistosoma mansoni sex comb on midleg homolog 0.0881977 0.299615 0.299615

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 193 nM Antitrypanosomal activity against Trypanosoma brucei 427 bloodstream forms assessed as inhibition of parasite growth incubated for 48 hrs by hemocytometry ChEMBL. 21542562
IC50 (functional) = 3.62 uM Antitrypanosomal activity against Trypanosoma cruzi CL Brener clone epimastigotes assessed as inhibition of parasite growth incubated for 6 days by hemocytometry ChEMBL. 21542562
IC90 (functional) = 328 nM Antitrypanosomal activity against Trypanosoma brucei 427 bloodstream forms assessed as inhibition of parasite growth incubated for 48 hrs by hemocytometry ChEMBL. 21542562
IC90 (functional) = 5.99 uM Antitrypanosomal activity against Trypanosoma cruzi CL Brener clone epimastigotes assessed as inhibition of parasite growth incubated for 6 days by hemocytometry ChEMBL. 21542562

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 21542562
Trypanosoma brucei ChEMBL23 21542562
Trypanosoma brucei gambiense 21542562

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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