Detailed information for compound 1528164

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1000.11 | Formula: C51H61N13O9
  • H donors: 12 H acceptors: 9 LogP: 0.87 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 3
  • SMILES: NC(=O)C[C@H]1NC(=O)[C@H](Cc2ccc3c(c2)cccc3)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)C)Cc1ccccc1)C(=O)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C51H61N13O9/c1-28-45(68)61-38(23-29-10-3-2-4-11-29)48(71)60-36(44(53)67)19-20-43(66)59-37(16-9-21-56-51(54)55)46(69)63-40(25-33-27-57-35-15-8-7-14-34(33)35)50(73)62-39(49(72)64-41(26-42(52)65)47(70)58-28)24-30-17-18-31-12-5-6-13-32(31)22-30/h2-8,10-15,17-18,22,27-28,36-41,57H,9,16,19-21,23-26H2,1H3,(H2,52,65)(H2,53,67)(H,58,70)(H,59,66)(H,60,71)(H,61,68)(H,62,73)(H,63,69)(H,64,72)(H4,54,55,56)/t28-,36-,37-,38-,39-,40-,41+/m0/s1
  • InChiKey: GPAHCAGEUNOENF-JHQZAJRISA-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
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0677 0.3657 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0166 0.0589 0.0589
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0345 0.1663 0.1663
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0359 0.1749 0.1749
Brugia malayi Immunoglobulin I-set domain containing protein 0.0078 0.0063 0.0063
Loa Loa (eye worm) proteasome subunit beta type 1 0.0268 0.1201 0.7224
Mycobacterium ulcerans proteasome PrcB 0.0345 0.1663 0.1663
Echinococcus multilocularis netrin receptor unc 5 0.0078 0.0063 0.0163
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0166 0.0589 0.1528
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0345 0.1663 0.4546
Plasmodium vivax proteasome subunit beta type-5, putative 0.0345 0.1663 0.1663
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0268 0.1201 0.1201
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0345 0.1663 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0268 0.1201 0.1201
Brugia malayi Zinc finger, C2H2 type family protein 0.0677 0.3657 0.3657
Echinococcus granulosus Ankyrin 0.0079 0.0066 0.0171
Schistosoma mansoni dihydroorotate dehydrogenase 0.1735 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0677 0.3657 0.9478
Loa Loa (eye worm) proteasome subunit beta type 2 0.0166 0.0589 0.3546
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0345 0.1663 0.1663
Onchocerca volvulus Netrin receptor homolog 0.0078 0.0063 1
Brugia malayi Death domain containing protein 0.0078 0.0063 0.0063
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0078 0.0063 0.0163
Toxoplasma gondii proteasome subunit beta type, putative 0.0345 0.1663 0.1663
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0166 0.0589 0.0589
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0166 0.0589 0.1612
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0166 0.0589 0.1528
Echinococcus multilocularis Ankyrin 0.0079 0.0066 0.0171
Brugia malayi Uncoordinated protein 44 0.0078 0.0063 0.0063
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0078 0.0063 0.0163
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0345 0.1663 0.1663
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1735 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0345 0.1663 0.1663
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1735 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0268 0.1201 0.1201
Mycobacterium ulcerans epoxide hydrolase EphA 0.0359 0.1749 0.1749
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1735 1 1
Brugia malayi Protein kinase domain containing protein 0.0078 0.0063 0.0063
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0166 0.0589 0.0589
Plasmodium vivax proteasome subunit beta type-1, putative 0.0268 0.1201 0.1201
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0268 0.1201 0.3284
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0677 0.3657 1
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0166 0.0589 0.1612
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0677 0.3657 0.3657
Brugia malayi Proteasome A-type and B-type family protein 0.0345 0.1663 0.1663
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1735 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0345 0.1663 0.4309
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0677 0.3657 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1735 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0345 0.1663 0.4546
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0677 0.3657 1
Leishmania major proteasome beta 5 subunit, putative 0.0345 0.1663 0.1663
Loa Loa (eye worm) hypothetical protein 0.0079 0.0066 0.0396
Leishmania major proteasome beta 2 subunit, putative 0.0166 0.0589 0.0589
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0268 0.1201 0.1201
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0268 0.1201 0.1201
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0268 0.1201 0.3284
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0711 0.3858 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1735 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0345 0.1663 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0079 0.0066 0.0066
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0677 0.3657 0.9478
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1735 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1735 1 1
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0166 0.0589 0.0589
Trypanosoma cruzi 20S proteasome subunit 0.0166 0.0589 0.0589
Brugia malayi proteasome subunit beta type 2 0.0166 0.0589 0.0589
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0268 0.1201 0.3113
Giardia lamblia Proteasome subunit beta type 2 0.0166 0.0589 0.3546
Echinococcus granulosus death domain containing protein 0.0078 0.0063 0.0163
Trypanosoma brucei proteasome beta 6 subunit 0.0268 0.1201 0.1201
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0345 0.1663 0.1663
Plasmodium falciparum dihydroorotate dehydrogenase 0.1735 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0677 0.3657 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1735 1 1
Plasmodium vivax proteasome subunit beta type-2, putative 0.0166 0.0589 0.0589
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0677 0.3657 0.9478
Giardia lamblia Proteasome subunit beta type 1 0.0268 0.1201 0.7224
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0677 0.3657 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0677 0.3657 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0268 0.1201 0.1201
Brugia malayi proteasome subunit beta type 1 0.0268 0.1201 0.1201
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0078 0.0063 0.0377
Echinococcus granulosus netrin receptor unc 5 0.0078 0.0063 0.0163
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1735 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0166 0.0589 0.1612
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0345 0.1663 0.1663
Leishmania major dihydroorotate dehydrogenase 0.1735 1 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0268 0.1201 0.3113
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1735 1 1
Echinococcus granulosus nuclear factor of activated T cells 5 0.0711 0.3858 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0063 0.0377
Schistosoma mansoni hypothetical protein 0.0078 0.0063 0.0063
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0166 0.0589 0.0589
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0345 0.1663 0.1663
Schistosoma mansoni netrin receptor unc5 0.0078 0.0063 0.0063
Echinococcus granulosus proteasome prosome macropain 0.0345 0.1663 0.4309
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0166 0.0589 0.0589
Schistosoma mansoni ankyrin 23/unc44 0.0078 0.0063 0.0063
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0677 0.3657 0.9478

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % Displacement of [125I]-NDP-alpha-MSH from human MC1R expressed in HEK293 cells at 10 uM after 40 mins by Wallac 1470 gamma counting relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697
Activity (binding) = 0 % Displacement of [125I]-NDP-alpha-MSH from human MC3R expressed in HEK293 cells at 10 uM after 40 mins by Wallac 1470 gamma counting relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697
Activity (binding) = 0 % Displacement of [125I]-NDP-alpha-MSH from human MC4R expressed in HEK293 cells at 10 uM after 40 mins by Wallac 1470 gamma counting relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697
Activity (binding) = 0 % Displacement of [125I]-NDP-alpha-MSH from human MC5R expressed in HEK293 cells at 10 uM after 40 mins by Wallac 1470 gamma counting relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697
Activity (functional) = 0 % Agonist activity at human MC1R expressed in HEK293 cells assessed as increase in intracellular cAMP level at 10 uM after 3 mins by luminescence counter relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697
Activity (functional) = 0 % Agonist activity at human MC3R expressed in HEK293 cells assessed as increase in intracellular cAMP level at 10 uM after 3 mins by luminescence counter relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697
Activity (functional) = 0 % Agonist activity at human MC4R expressed in HEK293 cells assessed as increase in intracellular cAMP level at 10 uM after 3 mins by luminescence counter relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697
Activity (functional) = 0 % Agonist activity at human MC5R expressed in HEK293 cells assessed as increase in intracellular cAMP level at 10 uM after 3 mins by luminescence counter relative to Ac-Nle-c[Asp-His-D-Phe-Arg-Trp-Lys]-NH2 ChEMBL. 21486697

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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