Detailed information for compound 58920

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.651 | Formula: C29H40N4O6
  • H donors: 5 H acceptors: 5 LogP: 3.41 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)NCc1ccccc1)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
  • InChi: 1S/C29H40N4O6/c1-19(2)15-23(26(35)30-16-21-11-7-5-8-12-21)31-27(36)24(17-34)32-28(37)25(20(3)4)33-29(38)39-18-22-13-9-6-10-14-22/h5-14,19-20,23-25,34H,15-18H2,1-4H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t23-,24-,25-/m0/s1
  • InChiKey: LOLVEZPZJQWTBB-SDHOMARFSA-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
Echinococcus granulosus histone deacetylase 6 0.0254 0.67 0.9734
Brugia malayi histone deacetylase 1 (HD1) 0.0237 0.6181 0.6181
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0057 0.0798 0.1159
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.6181 0.9728
Treponema pallidum glutamate/aspartate transporter 0.0057 0.0798 0.5
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0373 0.015
Schistosoma mansoni histone deacetylase 4 5 0.0254 0.67 0.9734
Leishmania major histone deacetylase, putative 0.0254 0.67 0.1357
Schistosoma mansoni histone deacetylase 0.0237 0.6181 0.8981
Schistosoma mansoni hypothetical protein 0.0164 0.3996 0.5806
Entamoeba histolytica histone deacetylase, putative 0.0237 0.6181 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0254 0.67 0.9734
Onchocerca volvulus Histone deacetylase 10 homolog 0.0102 0.2135 0.334
Loa Loa (eye worm) excitatory amino acid transporter 0.0129 0.2949 0.2949
Brugia malayi Histone deacetylase family protein 0.0254 0.67 0.67
Echinococcus granulosus neutral amino acid transporter 0.0129 0.2949 0.4285
Echinococcus granulosus neutral amino acid transporter A 0.0129 0.2949 0.4285
Brugia malayi Pre-SET motif family protein 0.0213 0.5465 0.5465
Onchocerca volvulus 0.0042 0.035 0.0516
Loa Loa (eye worm) histone deacetylase 0.0254 0.67 0.67
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0129 0.2949 0.4285
Echinococcus multilocularis excitatory amino acid transporter 2 0.0129 0.2949 0.4285
Echinococcus granulosus chromobox protein 1 0.0071 0.1221 0.1774
Schistosoma mansoni survival motor neuron protein 0.0048 0.0515 0.0748
Brugia malayi chromobox protein homolog 3 0.004 0.0282 0.0282
Schistosoma mansoni histone deacetylase 1 2 3 0.0102 0.2135 0.3103
Echinococcus granulosus excitatory amino acid transporter 2 0.0129 0.2949 0.4285
Toxoplasma gondii histone deacetylase HDAC1 0.0254 0.67 1
Echinococcus granulosus neutral amino acid transporter A 0.0129 0.2949 0.4285
Trichomonas vaginalis chromobox protein, putative 0.0071 0.1221 0.1548
Toxoplasma gondii histone deacetylase HDAC4 0.0102 0.2135 0.3187
Onchocerca volvulus Heterochromatin protein 1 homolog 0.004 0.0282 0.0409
Brugia malayi hypothetical protein 0.0124 0.2816 0.2816
Echinococcus multilocularis chromobox protein 1 0.0071 0.1221 0.1774
Toxoplasma gondii histone deacetylase HDAC5 0.0102 0.2135 0.3187
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0043 0.0373 0.0553
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0129 0.2949 0.4285
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0237 0.6181 0.9728
Echinococcus multilocularis histone deacetylase 3 0.0237 0.6181 0.8981
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0129 0.2949 0.4285
Trypanosoma brucei histone deacetylase 4 0.0254 0.67 0.5803
Brugia malayi Excitatory amino acid transporter 0.0129 0.2949 0.2949
Echinococcus multilocularis histone deacetylase 1 0.0237 0.6181 0.8981
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.6181 0.9728
Echinococcus multilocularis geminin 0.0164 0.3996 0.5806
Loa Loa (eye worm) heterochromatin protein 1 0.0071 0.1221 0.1221
Loa Loa (eye worm) hypothetical protein 0.0237 0.6181 0.6181
Echinococcus granulosus histone deacetylase 6 0.0254 0.67 0.9734
Brugia malayi Heterochromatin protein 1 0.0071 0.1221 0.1221
Plasmodium vivax histone deacetylase, putative 0.0102 0.2135 0.3187
Echinococcus multilocularis histone deacetylase 6 0.0254 0.67 0.9734
Schistosoma mansoni histone deacetylase 0.0237 0.6181 0.8981
Loa Loa (eye worm) hypothetical protein 0.004 0.0282 0.0282
Echinococcus granulosus histone deacetylase 6 0.026 0.6882 1
Treponema pallidum glutamate transporter 0.0057 0.0798 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.2949 0.4285
Plasmodium vivax histone deacetylase 2, putative 0.0254 0.67 1
Schistosoma mansoni amine GPCR 0.0186 0.4679 0.6798
Echinococcus multilocularis Excitatory amino acid transporter 0.0129 0.2949 0.4285
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0515 0.0515
Trypanosoma cruzi histone deacetylase 1, putative 0.0237 0.6181 0.5145
Brugia malayi hypothetical protein 0.0234 0.6094 0.6094
Brugia malayi histone deacetylase 11 0.0102 0.2135 0.2135
Brugia malayi histone deacetylase 3 (HD3) 0.0237 0.6181 0.6181
Trichomonas vaginalis set domain proteins, putative 0.0242 0.6347 1
Schistosoma mansoni chromobox protein 0.0071 0.1221 0.1774
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.0798 0.1159
Trypanosoma brucei histone deacetylase 1 0.0237 0.6181 0.5145
Echinococcus multilocularis histone deacetylase 0.0254 0.67 0.9734
Trypanosoma cruzi histone deacetylase, putative 0.0254 0.67 0.5803
Toxoplasma gondii histone deacetylase HDAC3 0.0237 0.6181 0.9227
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0057 0.0798 0.1159
Echinococcus granulosus chromobox protein 1 0.0071 0.1221 0.1774
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.6181 0.9728
Loa Loa (eye worm) histone deacetylase 7A 0.0254 0.67 0.67
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0129 0.2949 0.5
Leishmania major histone deacetylase, putative 0.0254 0.67 0.1357
Plasmodium vivax histone deacetylase 1, putative 0.0237 0.6181 0.9227
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0237 0.6181 0.9728
Giardia lamblia Histone deacetylase 0.0237 0.6181 0.5
Loa Loa (eye worm) histone deacetylase 11 0.0102 0.2135 0.2135
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.2949 0.4285
Trypanosoma brucei C-8 sterol isomerase, putative 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0234 0.6094 0.6094
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.5465 0.5465
Echinococcus multilocularis excitatory amino acid transporter 3 0.0129 0.2949 0.4285
Onchocerca volvulus 0.0048 0.0515 0.0777
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0237 0.6181 0.9728
Schistosoma mansoni histone deacetylase hda2 0.026 0.6882 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0129 0.2949 0.5
Trypanosoma brucei histone deacetylase, putative 0.0254 0.67 0.5803
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.6181 0.9728
Loa Loa (eye worm) hypothetical protein 0.0158 0.3832 0.3832
Loa Loa (eye worm) hypothetical protein 0.0102 0.2135 0.2135
Trypanosoma cruzi histone deacetylase, putative 0.0254 0.67 0.5803
Echinococcus multilocularis histone deacetylase 6 0.0254 0.67 0.9734
Echinococcus granulosus histone deacetylase 8 0.0102 0.2135 0.3103
Trypanosoma cruzi histone deacetylase 1, putative 0.0237 0.6181 0.5145
Loa Loa (eye worm) histone deacetylase 3 0.0237 0.6181 0.6181
Echinococcus granulosus sodium:dicarboxylate symporter 0.0129 0.2949 0.4285
Trypanosoma cruzi histone deacetylase, putative 0.0254 0.67 0.5803
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0057 0.0798 0.1159
Schistosoma mansoni chromobox protein 0.0071 0.1221 0.1774
Loa Loa (eye worm) hypothetical protein 0.0152 0.3649 0.3649
Echinococcus multilocularis chromobox protein 1 0.0071 0.1221 0.1774
Brugia malayi Histone deacetylase family protein 0.0254 0.67 0.67
Plasmodium falciparum histone deacetylase, putative 0.0254 0.67 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0129 0.2949 0.4285
Echinococcus granulosus histone deacetylase 7 0.0254 0.67 0.9734
Loa Loa (eye worm) histone deacetylase 1 0.0237 0.6181 0.6181
Onchocerca volvulus 0.0242 0.6347 1
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.6181 0.9728
Echinococcus granulosus Excitatory amino acid transporter 0.0129 0.2949 0.4285
Loa Loa (eye worm) hypothetical protein 0.0324 0.881 0.881
Trichomonas vaginalis chromobox protein, putative 0.0043 0.0373 0.015
Plasmodium falciparum histone deacetylase 2 0.0254 0.67 1
Trypanosoma brucei histone deacetylase 3 0.0254 0.67 0.5803
Brugia malayi Histone deacetylase 1 0.0237 0.6181 0.6181
Echinococcus multilocularis histone deacetylase 7 0.0254 0.67 0.9734
Schistosoma mansoni hypothetical protein 0.0164 0.3996 0.5806
Echinococcus granulosus histone deacetylase 0.0254 0.67 0.9734
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0129 0.2949 0.4627
Loa Loa (eye worm) hypothetical protein 0.0186 0.4664 0.4664
Schistosoma mansoni hypothetical protein 0.0048 0.0515 0.0748
Echinococcus granulosus geminin 0.0164 0.3996 0.5806
Trichomonas vaginalis histone deacetylase, putative 0.0237 0.6181 0.9728
Echinococcus granulosus histone deacetylase 3 0.0237 0.6181 0.8981
Loa Loa (eye worm) hypothetical protein 0.0364 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0234 0.6094 0.8855
Chlamydia trachomatis glutamate symporter 0.0129 0.2949 1
Echinococcus granulosus excitatory amino acid transporter 3 0.0129 0.2949 0.4285
Echinococcus multilocularis histone deacetylase 8 0.0102 0.2135 0.3103
Echinococcus multilocularis Excitatory amino acid transporter 0.0129 0.2949 0.4285
Echinococcus granulosus excitatory amino acid transporter 2 0.0129 0.2949 0.4285
Loa Loa (eye worm) hypothetical protein 0.0031 0.0023 0.0023
Echinococcus multilocularis survival motor neuron protein 1 0.0234 0.6094 0.8855
Echinococcus multilocularis neutral amino acid transporter A 0.0129 0.2949 0.4285
Schistosoma mansoni histone deacetylase hda2 0.0102 0.2135 0.3103
Trichomonas vaginalis chromobox protein, putative 0.0071 0.1221 0.1548
Plasmodium vivax histone deacetylase, putative 0.0254 0.67 1
Leishmania major C-8 sterol isomerase-like protein 0.0364 1 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0042 0.035 0.0508
Echinococcus granulosus histone deacetylase 1 0.0237 0.6181 0.8981
Echinococcus granulosus Excitatory amino acid transporter 0.0129 0.2949 0.4285
Echinococcus multilocularis histone deacetylase 6 0.026 0.6882 1
Toxoplasma gondii histone deacetylase HDAC2 0.0237 0.6181 0.9227
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0364 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.73 uM Inhibitory activity was evaluated against chymotrypsin-like enzyme ChEMBL. 14998343
IC50 (binding) = 9.46 uM Inhibitory activity was evaluated against trypsin-like (proteasome) enzyme ChEMBL. 14998343
IC50 (binding) > 20 uM Inhibitory activity was evaluated against postacid PGPH active site ChEMBL. 14998343

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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