Detailed information for compound 1010930

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.594 | Formula: C25H38N4O4
  • H donors: 3 H acceptors: 3 LogP: 2.61 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCC(CC1)CNC(=O)[C@@H]1CCCN1C(=O)C(c1ccccc1)NC(=O)OC(C)(C)C
  • InChi: 1S/C25H38N4O4/c1-25(2,3)33-24(32)28-21(18-8-5-4-6-9-18)23(31)29-15-7-10-20(29)22(30)27-16-17-11-13-19(26)14-12-17/h4-6,8-9,17,19-21H,7,10-16,26H2,1-3H3,(H,27,30)(H,28,32)/t17?,19?,20-,21?/m0/s1
  • InChiKey: YEPWQZBMBWHSNX-PXLBPYDDSA-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 cruzi isocitrate dehydrogenase, putative 0.0111 0.158 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0111 0.158 0.2427
Loa Loa (eye worm) MH2 domain-containing protein 0.0019 0.0052 0.0052
Onchocerca volvulus Bile acid receptor homolog 0.003 0.0233 1
Schistosoma mansoni hypothetical protein 0.0158 0.237 0.3697
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0233 0.0233
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0233 0.0233
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0233 0.0233
Schistosoma mansoni hypothetical protein 0.0158 0.237 0.3697
Toxoplasma gondii isocitrate dehydrogenase 0.0111 0.158 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Echinococcus granulosus smad 0.0042 0.0439 0.0674
Echinococcus multilocularis smad 0.0042 0.0439 0.0674
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0233 0.0233
Loa Loa (eye worm) RNA binding protein 0.0134 0.1962 0.1962
Loa Loa (eye worm) Smad1 0.0042 0.0439 0.0439
Loa Loa (eye worm) TAR-binding protein 0.0134 0.1962 0.1962
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.003 0.0233 0.0363
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0294 0.4617 0.7094
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0233 0.0233
Echinococcus granulosus retinoic acid receptor rxr beta a 0.003 0.0233 0.0357
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Loa Loa (eye worm) isocitrate dehydrogenase 0.0111 0.158 0.158
Echinococcus multilocularis GPCR, family 2 0.0158 0.237 0.3642
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.0233 0.0363
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0042 0.0439 0.0684
Schistosoma mansoni hypothetical protein 0.0158 0.237 0.3697
Echinococcus granulosus mothers against decapentaplegic 2 0.0019 0.0052 0.008
Brugia malayi hypothetical protein 0.0047 0.0528 0.0528
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1962 0.3061
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0233 0.0233
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0233 0.0233
Echinococcus granulosus tyrosine protein kinase ABL1 0.0408 0.6508 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0042 0.0439 0.0674
Loa Loa (eye worm) MH1 domain-containing protein 0.0042 0.0439 0.0439
Schistosoma mansoni coup transcription factor 0.003 0.0233 0.0363
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0501 0.8054 0.8054
Echinococcus multilocularis tar DNA binding protein 0.0134 0.1962 0.3015
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.003 0.0233 0.0357
Toxoplasma gondii isocitrate dehydrogenase 0.0111 0.158 1
Brugia malayi RNA binding protein 0.0134 0.1962 0.1962
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0111 0.158 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0111 0.158 0.2427
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.0233 0.0363
Loa Loa (eye worm) hypothetical protein 0.0155 0.2307 0.2307
Brugia malayi latrophilin 2 splice variant baaae 0.0342 0.5423 0.5423
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0233 0.0233
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0233 0.0233
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Echinococcus granulosus ecdysone induced protein 78C 0.003 0.0233 0.0357
Brugia malayi Latrophilin receptor protein 2 0.0158 0.237 0.237
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0233 0.0233
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.003 0.0233 0.0357
Brugia malayi Steroid receptor seven-up type 2 0.0294 0.4617 0.4617
Schistosoma mansoni Smad4 0.0019 0.0052 0.0081
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0111 0.158 0.2427
Echinococcus granulosus Smad4 0.0042 0.0439 0.0674
Schistosoma mansoni smad1 5 8 and 0.0042 0.0439 0.0684
Brugia malayi MH2 domain containing protein 0.0019 0.0052 0.0052
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0233 0.0233
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0233 0.0233
Brugia malayi Tyrosine-protein kinase abl-1 0.0247 0.3844 0.3844
Brugia malayi Isocitrate dehydrogenase 0.0111 0.158 0.158
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0158 0.237 0.237
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0111 0.158 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.1962 0.1962
Schistosoma mansoni smad1 5 8 and 0.0042 0.0439 0.0684
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0408 0.6508 1
Schistosoma mansoni retinoic acid receptor RXR 0.003 0.0233 0.0363
Loa Loa (eye worm) nuclear factor I 0.0023 0.0126 0.0126
Brugia malayi hypothetical protein 0.0074 0.0961 0.0961
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0233 0.0363
Schistosoma mansoni hypothetical protein 0.0158 0.237 0.3697
Echinococcus granulosus GPCR family 2 0.0158 0.237 0.3642
Brugia malayi MH1 domain containing protein 0.0042 0.0439 0.0439
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.0233 0.0363
Schistosoma mansoni nuclear hormone receptor 0.003 0.0233 0.0363
Brugia malayi Calcitonin receptor-like protein seb-1 0.0501 0.8054 0.8054
Schistosoma mansoni smad 0.0042 0.0439 0.0684
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1962 0.3061
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0233 0.0233
Brugia malayi MH1 domain containing protein 0.0023 0.0126 0.0126
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.1962 0.1962
Echinococcus multilocularis FTZ F1 alpha 0.003 0.0233 0.0357
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.0233 0.0363
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.003 0.0233 0.0357
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1962 0.3061
Echinococcus multilocularis mothers against decapentaplegic 5 0.0042 0.0439 0.0674
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Echinococcus granulosus tar DNA binding protein 0.0134 0.1962 0.3015
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0342 0.5423 0.5423
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0111 0.158 0.2427
Echinococcus multilocularis Smad4 0.0042 0.0439 0.0674
Onchocerca volvulus 0.003 0.0233 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0052 0.0052
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0501 0.8054 0.8054
Echinococcus granulosus mothers against decapentaplegic 6 0.0019 0.0052 0.008
Echinococcus multilocularis mothers against decapentaplegic 6 0.0019 0.0052 0.008
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0033 0.0287 0.0442
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0233 0.0233
Loa Loa (eye worm) latrophilin receptor protein 2 0.0158 0.237 0.237
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0233 0.0233
Loa Loa (eye worm) MH2 domain-containing protein 0.0042 0.0439 0.0439
Brugia malayi MH1 domain containing protein 0.0023 0.0126 0.0126
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0158 0.237 0.3642
Echinococcus multilocularis isocitrate dehydrogenase 0.0111 0.158 0.2427
Brugia malayi mothers against decapentaplegic homolog 3 0.0019 0.0052 0.0052
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.003 0.0233 0.0357
Echinococcus granulosus mothers against decapentaplegic 5 0.0042 0.0439 0.0674
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.003 0.0233 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0233 0.0357
Echinococcus granulosus TGF beta signal transducer SmadC 0.0042 0.0439 0.0674
Brugia malayi ecdysteroid receptor 0.003 0.0233 0.0233
Brugia malayi steroid hormone receptor 0.003 0.0233 0.0233
Brugia malayi isocitrate dehydrogenase 0.0111 0.158 0.158
Brugia malayi Smad1 0.0042 0.0439 0.0439
Loa Loa (eye worm) nuclear hormone receptor 0.0278 0.4357 0.4357
Echinococcus multilocularis mothers against decapentaplegic 2 0.0019 0.0052 0.008
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0233 0.0357
Loa Loa (eye worm) hypothetical protein 0.028 0.4385 0.4385
Loa Loa (eye worm) hypothetical protein 0.0074 0.0961 0.0961
Schistosoma mansoni tyrosine kinase 0.0402 0.6411 1
Schistosoma mansoni thyroid hormone receptor 0.003 0.0233 0.0363
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.003 0.0233 0.0357
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0111 0.158 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1962 0.3061
Schistosoma mansoni hypothetical protein 0.0033 0.0287 0.0448
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.003 0.0233 0.0357
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0111 0.158 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0158 0.237 0.3642
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0158 0.237 0.3642
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0158 0.237 0.3642
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Schistosoma mansoni tar DNA-binding protein 0.0134 0.1962 0.3061
Echinococcus multilocularis ecdysone induced protein 78C 0.003 0.0233 0.0357
Schistosoma mansoni hypothetical protein 0.0342 0.5423 0.8458
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0233 0.0357
Loa Loa (eye worm) hypothetical protein 0.0023 0.0126 0.0126
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0111 0.158 1
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0233 0.0233
Schistosoma mansoni smad 0.0019 0.0052 0.0081
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0233 0.0233
Brugia malayi Tyrosine-protein kinase abl-1 0.0166 0.2499 0.2499
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0233 0.0233
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.0233 0.0363
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0233 0.0233
Schistosoma mansoni smad1 5 8 and 0.0042 0.0439 0.0684
Schistosoma mansoni thyroid hormone receptor 0.003 0.0233 0.0363
Loa Loa (eye worm) hypothetical protein 0.0158 0.237 0.237
Schistosoma mansoni Smad4 0.0019 0.0052 0.0081
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0111 0.158 1
Loa Loa (eye worm) transcription factor SMAD2 0.0618 1 1
Schistosoma mansoni Smad4 0.0042 0.0439 0.0684
Onchocerca volvulus Protein ultraspiracle homolog 0.003 0.0233 1
Loa Loa (eye worm) hypothetical protein 0.0501 0.8054 0.8054
Loa Loa (eye worm) hypothetical protein 0.003 0.0233 0.0233
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0111 0.158 0.2464
Brugia malayi MH1 domain containing protein 0.0042 0.0439 0.0439
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0233 0.0233
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0233 0.0233
Loa Loa (eye worm) MH2 domain-containing protein 0.0618 1 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0019 0.0052 0.0052
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0033 0.0287 0.0442
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0233 0.0357
Echinococcus multilocularis thyroid hormone receptor alpha 0.003 0.0233 0.0357
Echinococcus multilocularis tyrosine protein kinase Abl 0.0166 0.2499 0.384
Brugia malayi nuclear receptor NHR-88 0.003 0.0233 0.0233
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0111 0.158 0.2427
Brugia malayi nuclear hormone receptor 0.003 0.0233 0.0233
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.0233 0.0363
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0111 0.158 1
Echinococcus granulosus FTZ F1 alpha 0.003 0.0233 0.0357
Brugia malayi MH2 domain containing protein 0.0042 0.0439 0.0439
Brugia malayi MH2 domain containing protein 0.0042 0.0439 0.0439
Brugia malayi TAR-binding protein 0.0134 0.1962 0.1962
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0294 0.4617 0.7094
Loa Loa (eye worm) TK/ABL protein kinase 0.0408 0.6508 0.6508

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 6.8 nM Inhibition of thrombin ChEMBL. 18386916

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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