Detailed information for compound 1437116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.623 | Formula: C29H37F3N4O5
  • H donors: 4 H acceptors: 5 LogP: 2.12 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.CN[C@H](C(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1)C(C)C)C
  • InChi: 1S/C27H36N4O3.C2HF3O2/c1-18(2)23(29-25(32)19(3)28-4)27(34)31-17-11-16-22(31)26(33)30-24(20-12-7-5-8-13-20)21-14-9-6-10-15-21;3-2(4,5)1(6)7/h5-10,12-15,18-19,22-24,28H,11,16-17H2,1-4H3,(H,29,32)(H,30,33);(H,6,7)/t19-,22-,23+;/m0./s1
  • InChiKey: AVTVYEPNVPJAGM-GVQZZHSISA-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
Leishmania major eukaryotic translation initiation factor, putative 0.0055 0.0651 0.0171
Loa Loa (eye worm) hypothetical protein 0.0218 0.4381 0.4381
Loa Loa (eye worm) eukaryotic translation initiation factor 4E-1 0.0055 0.0651 0.0651
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0488 0.0488
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0521 0.0521
Plasmodium vivax translation initiation factor 4E, putative 0.0055 0.0651 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0101 0.1697 0.1697
Loa Loa (eye worm) carbonic anhydrase 3 0.0118 0.2082 0.2082
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0055 0.0651 0.0171
Trypanosoma brucei carbonic anhydrase-like protein 0.0118 0.2082 0.1676
Loa Loa (eye worm) hypothetical protein 0.0065 0.0882 0.0882
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0055 0.0651 0.0171
Onchocerca volvulus 0.0065 0.0882 0.0371
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.0882 0.0882
Plasmodium vivax hypothetical protein, conserved 0.0055 0.0651 1
Loa Loa (eye worm) translation initiation factor 4E 0.0464 1 1
Leishmania major eukaryotic translation initiation factor-like protein 0.0464 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0882 0.0882
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0048 0.0488 0.5
Echinococcus granulosus inhibitor of apoptosis protein 0.0065 0.0882 0.0882
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0118 0.2082 0.2082
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0464 1 1
Giardia lamblia Hypothetical protein 0.0055 0.0651 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0218 0.4381 0.4381
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0065 0.0882 0.0882
Brugia malayi MH2 domain containing protein 0.0364 0.7727 0.7727
Trypanosoma cruzi Eukaryotic translation initiation factor 4E type 5, putative 0.0055 0.0651 0.0171
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0464 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 0.1697 0.1697
Schistosoma mansoni hypothetical protein 0.0184 0.3593 0.3593
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0511 0.7856
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0488 0.0488
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0521 0.0521
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-3 0.0055 0.0651 0.0171
Giardia lamblia Hypothetical protein 0.0055 0.0651 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.2082 0.2082
Brugia malayi Isocitrate dehydrogenase 0.0048 0.0488 0.0488
Schistosoma mansoni hypothetical protein 0.0101 0.1697 0.1697
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0464 1 1
Leishmania major eukaryotic translation initiation factor 4e, putative 0.0055 0.0651 0.0171
Schistosoma mansoni inhibitor of apoptosis protein 0.0065 0.0882 0.0882
Echinococcus multilocularis geminin 0.0184 0.3593 0.3593
Loa Loa (eye worm) hypothetical protein 0.0319 0.6693 0.6693
Loa Loa (eye worm) MH2 domain-containing protein 0.0364 0.7727 0.7727
Loa Loa (eye worm) latrophilin receptor protein 2 0.0101 0.1697 0.1697
Plasmodium falciparum eukaryotic translation initiation factor 4E, putative 0.0055 0.0651 1
Onchocerca volvulus Deterin homolog 0.0065 0.0882 0.0371
Plasmodium falciparum eukaryotic translation initiation factor 4E 0.0055 0.0651 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0048 0.0488 0.7498
Trypanosoma brucei Eukaryotic translation initiation factor 4E-4 0.0055 0.0651 0.0171
Brugia malayi hypothetical protein 0.0032 0.0112 0.0112
Loa Loa (eye worm) hypothetical protein 0.0049 0.0511 0.0511
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0118 0.2082 0.2082
Echinococcus granulosus eukaryotic translation initiation factor 4E type 0.0055 0.0651 0.0651
Schistosoma mansoni hypothetical protein 0.0101 0.1697 0.1697
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 0.0521 0.0521
Loa Loa (eye worm) transcription factor SMAD2 0.0364 0.7727 0.7727
Echinococcus granulosus eukaryotic translation initiation factor 4E 0.0464 1 1
Schistosoma mansoni eukaryotic translation initiation factor 4e 0.0464 1 1
Echinococcus granulosus GPCR family 2 0.0101 0.1697 0.1697
Schistosoma mansoni hypothetical protein 0.0218 0.4381 0.4381
Schistosoma mansoni hypothetical protein 0.0184 0.3593 0.3593
Leishmania major hypothetical protein, conserved 0.0055 0.0651 0.0171
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0055 0.0651 0.0171
Echinococcus granulosus carbonic anhydrase II 0.0118 0.2082 0.2082
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0464 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0118 0.2082 0.2082
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0055 0.0651 0.0651
Loa Loa (eye worm) isocitrate dehydrogenase 0.0048 0.0488 0.0488
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0511 0.0511
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 0.0521 0.0521
Echinococcus multilocularis GPCR, family 2 0.0101 0.1697 0.1697
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0101 0.1697 0.1697
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0048 0.0488 0.0488
Entamoeba histolytica eukaryotic translation initiation factor 4E, putative 0.0464 1 1
Echinococcus multilocularis carbonic anhydrase II 0.0118 0.2082 0.2082
Brugia malayi Eukaryotic translation initiation factor 4E type 3, putative 0.0055 0.0651 0.0651
Trypanosoma cruzi eukaryotic translation initiation factor 4E (eIF4E) interacting protein, putative 0.0055 0.0651 0.0171
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0521 0.0521
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0319 0.6693 0.6693
Brugia malayi Calcitonin receptor-like protein seb-1 0.0319 0.6693 0.6693
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.2082 0.1676
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0511 0.0025
Leishmania major hypothetical protein, conserved 0.0055 0.0651 0.0171
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0101 0.1697 0.1697
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0118 0.2082 0.2082
Brugia malayi hypothetical protein 0.0328 0.6892 0.6892
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-4 0.0055 0.0651 0.0171
Leishmania major carbonic anhydrase-like protein 0.0118 0.2082 0.1676
Toxoplasma gondii hypothetical protein 0.0055 0.0651 0.0651
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0464 1 1
Trypanosoma cruzi Eukaryotic translation initiation factor 4E-1 0.0464 1 1
Schistosoma mansoni hypothetical protein 0.0101 0.1697 0.1697
Leishmania major hypothetical protein, conserved 0.0049 0.0511 0.0025
Trypanosoma brucei Eukaryotic translation initiation factor 4E-3 0.0055 0.0651 0.0171
Brugia malayi eukaryotic translation initiation factor 4E-1 0.0055 0.0651 0.0651
Trypanosoma brucei Eukaryotic translation initiation factor 4E-2 0.0055 0.0651 0.0171
Onchocerca volvulus 0.0328 0.6892 1
Schistosoma mansoni hypothetical protein 0.0101 0.1697 0.1697
Trypanosoma brucei Eukaryotic translation initiation factor 4E-1 0.0464 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0511 0.0025
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0511 0.1432
Echinococcus multilocularis inhibitor of apoptosis protein 0.0065 0.0882 0.0882
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0488 0.0488
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.005 0.0521 0.0521
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0101 0.1697 0.1697
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0488 0.0488
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0511 0.0025
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0048 0.0488 0.0488
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0101 0.1697 0.1697
Echinococcus multilocularis isocitrate dehydrogenase 0.0048 0.0488 0.0488
Schistosoma mansoni hypothetical protein 0.0065 0.0882 0.0882
Leishmania major eukaryotic translation initiation factor eIF-4E, putative 0.0464 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0319 0.6693 0.6693
Giardia lamblia hypothetical protein 0.0055 0.0651 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0488 0.0488
Echinococcus multilocularis eukaryotic translation initiation factor 4E 0.0464 1 1
Brugia malayi isocitrate dehydrogenase 0.0048 0.0488 0.0488
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0048 0.0488 0.0488
Trypanosoma brucei Eukaryotic translation initiation factor 4E type 5 0.0055 0.0651 0.0171
Loa Loa (eye worm) eukaryotic translation initiation factor 4E type 3 0.0055 0.0651 0.0651
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 0.0521 0.0521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0521 0.0521
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0065 0.0882 0.0882
Brugia malayi hypothetical protein 0.0049 0.0511 0.0511
Trichomonas vaginalis eukaryotic translation initiation factor 4E, putative 0.0464 1 1
Brugia malayi Latrophilin receptor protein 2 0.0101 0.1697 0.1697
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0065 0.0882 0.0882
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0118 0.2082 0.1676
Echinococcus granulosus geminin 0.0184 0.3593 0.3593
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 0.0521 0.0521
Toxoplasma gondii eukaryotic initiation factor-4E, putative 0.0464 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0511 0.7856
Leishmania major eukaryotic translation initiation factor-like 0.0464 1 1
Loa Loa (eye worm) hypothetical protein 0.0328 0.6892 0.6892
Giardia lamblia Translation elongation factor 0.0055 0.0651 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0065 0.0882 0.0882

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638] ChEMBL. No reference
IC50 (binding) > 100 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of XIAP-Bir3 domain of IAP-family anti-apoptotic proteins. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1018, AID1449, AID1513, AID1514, AID1638] 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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