Detailed information for compound 74643

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 702.802 | Formula: C32H50N10O8
  • H donors: 8 H acceptors: 9 LogP: -1.18 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NC1CCCC1C(=O)N[C@H](C(=O)N)C)C)Cc1nc[nH]c1)C(C)C
  • InChi: 1S/C32H50N10O8/c1-16(2)26(39-19(5)43)32(50)41-23(12-20-13-34-15-36-20)30(48)38-18(4)28(46)35-14-25(44)42-11-7-10-24(42)31(49)40-22-9-6-8-21(22)29(47)37-17(3)27(33)45/h13,15-18,21-24,26H,6-12,14H2,1-5H3,(H2,33,45)(H,34,36)(H,35,46)(H,37,47)(H,38,48)(H,39,43)(H,40,49)(H,41,50)/t17-,18-,21?,22?,23-,24-,26-/m0/s1
  • InChiKey: GIYBXWQJXMSYRJ-ZQCIELSFSA-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
Mycobacterium ulcerans monoamine oxidase 0.0085 0.0479 0.0006
Brugia malayi Bromodomain containing protein 0.0756 0.616 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0129 0.085 0.149
Schistosoma mansoni enhancer of polycomb 0.0122 0.0791 0.1326
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0084 0.0473 1
Plasmodium vivax hypothetical protein, conserved 0.0085 0.0479 0.3286
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0134 0.0896 0.1357
Schistosoma mansoni amine oxidase 0.0085 0.0479 0.0803
Brugia malayi SWIRM domain containing protein 0.0085 0.0479 0.0777
Echinococcus multilocularis enhancer of polycomb 0.0122 0.0791 0.1198
Echinococcus granulosus peregrin 0.0808 0.6602 1
Loa Loa (eye worm) transcription factor SMAD2 0.0129 0.085 0.149
Onchocerca volvulus Alhambra homolog 0.02 0.1449 1
Leishmania major UDP-galactopyranose mutase 0.0085 0.0479 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0085 0.0479 0.0725
Echinococcus multilocularis peregrin 0.0808 0.6602 1
Schistosoma mansoni serine/threonine protein kinase 0.0705 0.5734 0.9615
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.1124 0.9279 1
Echinococcus granulosus tar DNA binding protein 0.0068 0.0337 0.0511
Echinococcus multilocularis raf serine:threonine protein kinase 0.0705 0.5734 0.8686
Schistosoma mansoni phd finger protein 0.0075 0.0395 0.0663
Toxoplasma gondii hypothetical protein 0.0052 0.0199 0.135
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.031 0.052
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0376 0.2939 1
Toxoplasma gondii PHD-finger domain-containing protein 0.02 0.1449 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0479 0.0839
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0084 0.0473 0.0717
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0337 0.0547
Toxoplasma gondii PHD-finger domain-containing protein 0.0065 0.031 0.2119
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0084 0.0473 0.3247
Plasmodium vivax hypothetical protein, conserved 0.02 0.1449 1
Entamoeba histolytica hypothetical protein 0.0107 0.0663 0.1692
Brugia malayi hypothetical protein 0.0085 0.0479 0.0777
Schistosoma mansoni hepatoma derived growth factor 0.0052 0.0199 0.0334
Loa Loa (eye worm) raf kinase 0.0702 0.5705 1
Brugia malayi Bromodomain containing protein 0.0141 0.0955 0.155
Schistosoma mansoni hypothetical protein 0.0052 0.0199 0.0334
Brugia malayi PHD-finger family protein 0.02 0.1449 0.2352
Chlamydia trachomatis protoporphyrinogen oxidase 0.0085 0.0479 1
Schistosoma mansoni transcription intermediary factor 1-related 0.0118 0.076 0.1274
Schistosoma mansoni hypothetical protein 0.02 0.1449 0.2429
Loa Loa (eye worm) hypothetical protein 0.0085 0.0479 0.0839
Echinococcus multilocularis PHD finger protein rhinoceros 0.02 0.1449 0.2194
Echinococcus multilocularis E3 ubiquitin protein ligase TRIM33 0.0118 0.076 0.1151
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.1209 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.0479 0.0839
Plasmodium falciparum phd finger protein, putative 0.02 0.1449 1
Brugia malayi hypothetical protein 0.0052 0.0199 0.0323
Toxoplasma gondii PHD-finger domain-containing protein 0.02 0.1449 1
Schistosoma mansoni enhancer of polycomb 0.0122 0.0791 0.1326
Schistosoma mansoni enhancer of polycomb 0.0122 0.0791 0.1326
Loa Loa (eye worm) hypothetical protein 0.0085 0.0479 0.0839
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0733 0.5964 1
Brugia malayi PWWP domain containing protein 0.0052 0.0199 0.0323
Schistosoma mansoni hypothetical protein 0.0065 0.031 0.052
Echinococcus granulosus PWWP domain containing protein 2A 0.0052 0.0199 0.0302
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0085 0.0479 0.3286
Plasmodium vivax hypothetical protein, conserved 0.0065 0.031 0.2119
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0085 0.0479 0.3286
Onchocerca volvulus 0.0085 0.0479 0.2238
Plasmodium falciparum protoporphyrinogen oxidase 0.0085 0.0479 0.3286
Toxoplasma gondii WD domain, G-beta repeat-containing protein 0.0065 0.031 0.2119
Loa Loa (eye worm) hypothetical protein 0.0085 0.0479 0.0839
Mycobacterium tuberculosis Possible oxidoreductase 0.0085 0.0479 0.0279
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0055 0.0227 0.4688
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0065 0.031 1
Brugia malayi F/Y-rich N-terminus family protein 0.0071 0.0357 0.0579
Brugia malayi jmjC domain containing protein 0.0134 0.0896 0.1454
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0337 0.0591
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0085 0.0479 0.3286
Brugia malayi RNA binding protein 0.0068 0.0337 0.0547
Loa Loa (eye worm) hypothetical protein 0.0141 0.0955 0.1674
Echinococcus granulosus enhancer of polycomb 0.0122 0.0791 0.1198
Schistosoma mansoni amine oxidase 0.0085 0.0479 0.0803
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0084 0.0473 0.9883
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0084 0.0473 0.5
Brugia malayi MH2 domain containing protein 0.0129 0.085 0.138
Schistosoma mansoni hepatoma derived growth factor 0.0052 0.0199 0.0334
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.0227 0.0343
Trypanosoma cruzi UDP-galactopyranose mutase 0.0085 0.0479 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0085 0.0479 0.0803
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0337 0.0565
Echinococcus multilocularis hepatoma derived growth factor protein 0.0052 0.0199 0.0302
Toxoplasma gondii histone lysine-specific demethylase 0.0085 0.0479 0.3286
Echinococcus granulosus PWWP domain containing protein 2A 0.0052 0.0199 0.0302
Plasmodium vivax hypothetical protein, conserved 0.0085 0.0479 0.3286
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0337 0.0591
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0107 0.0663 0.1692
Loa Loa (eye worm) PWWP domain-containing protein 0.0052 0.0199 0.0349
Giardia lamblia DNA repair protein RAD52 0.0376 0.2939 1
Onchocerca volvulus 0.0141 0.0955 0.6049
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0337 0.0565
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.0473 0.3247
Echinococcus granulosus raf serine:threonine protein kinase 0.0705 0.5734 0.8686
Echinococcus granulosus PHD finger protein rhinoceros 0.02 0.1449 0.2194
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.0473 0.3247
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0085 0.0479 0.3286
Echinococcus multilocularis histone lysine N methyltransferase, H3 lysine 36 0.0052 0.0199 0.0302
Echinococcus granulosus hepatoma derived growth factor protein 0.0052 0.0199 0.0302
Brugia malayi TAR-binding protein 0.0068 0.0337 0.0547
Brugia malayi hypothetical protein 0.0052 0.0199 0.0323
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0134 0.0896 0.1357
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0085 0.0479 0.0006
Echinococcus granulosus lysine specific histone demethylase 1A 0.0085 0.0479 0.0725
Echinococcus multilocularis protoporphyrinogen oxidase 0.0085 0.0479 0.0725
Echinococcus granulosus E3 ubiquitin protein ligase TRIM33 0.0118 0.076 0.1151
Schistosoma mansoni enhancer of polycomb 0.0122 0.0791 0.1326
Echinococcus multilocularis 0.0085 0.0479 0.0725
Echinococcus multilocularis PWWP domain containing protein 2A 0.0052 0.0199 0.0302
Loa Loa (eye worm) hypothetical protein 0.0084 0.0473 0.0829
Schistosoma mansoni hypothetical protein 0.0052 0.0199 0.0334
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0085 0.0479 0.3286
Brugia malayi PHD-finger family protein 0.0071 0.0357 0.0579
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0337 0.0565
Trypanosoma brucei PHD-zinc-finger like domain containing protein, putative 0.0065 0.031 1
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.0227 0.0343
Brugia malayi Raf kinase 0.0681 0.5526 0.897
Loa Loa (eye worm) hypothetical protein 0.0071 0.0357 0.0625
Brugia malayi AF-10 protein 0.0065 0.031 0.0504
Schistosoma mansoni hypothetical protein 0.0052 0.0199 0.0334
Echinococcus granulosus enhancer of polycomb 0.0122 0.0791 0.1198
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0337 0.0565
Loa Loa (eye worm) PHD-finger family protein 0.02 0.1449 0.2539
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0085 0.0479 0.0725
Echinococcus multilocularis PWWP domain containing protein 2A 0.0052 0.0199 0.0302
Loa Loa (eye worm) hypothetical protein 0.0085 0.0479 0.0839
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0085 0.0479 0.0803
Mycobacterium ulcerans dehydrogenase 0.0085 0.0479 0.0006
Loa Loa (eye worm) RNA binding protein 0.0068 0.0337 0.0591
Trichomonas vaginalis conserved hypothetical protein 0.0411 0.3239 0.5
Schistosoma mansoni SET domain protein 0.0058 0.0245 0.0412
Echinococcus multilocularis enhancer of polycomb 0.0122 0.0791 0.1198
Brugia malayi Probable ClpP-like protease 0.0084 0.0473 0.0768
Loa Loa (eye worm) jmjC domain-containing protein 0.0134 0.0896 0.157
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0337 0.0511
Plasmodium falciparum conserved Plasmodium membrane protein, unknown function 0.0065 0.031 0.2119
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0084 0.0473 0.3247
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.04 0.3146 0.5515
Schistosoma mansoni peptidase Clp (S14 family) 0.0084 0.0473 0.0793
Loa Loa (eye worm) hypothetical protein 0.02 0.1449 0.2539
Mycobacterium ulcerans oxidoreductase 0.0085 0.0479 0.0006
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0084 0.0473 0.0717
Loa Loa (eye worm) hypothetical protein 0.0411 0.3239 0.5678
Brugia malayi amine oxidase, flavin-containing family protein 0.0085 0.0479 0.0777
Mycobacterium tuberculosis Conserved hypothetical protein 0.0085 0.0479 0.0279
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0337 0.0565
Loa Loa (eye worm) hypothetical protein 0.0052 0.0199 0.0349
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0085 0.0479 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0085 0.0479 1
Echinococcus granulosus histone lysine N methyltransferase H3 lysine 36 0.0052 0.0199 0.0302

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 680 uM 50% inhibitory concentration of competitive binding against human Peptidyl-prolyl isomerase activity using uncoupled assay ChEMBL. 10794694
Inhibition (binding) = 52 % % inhibition of competitive binding, at 500 microM, against human Peptidyl-prolyl isomerase activity using uncoupled assay ChEMBL. 10794694

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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