Detailed information for compound 1551869

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 594.743 | Formula: C36H42N4O4
  • H donors: 2 H acceptors: 4 LogP: 4.86 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1cccc(c1)C(=O)N(Cc1ccccc1)C)Cc1ccc(cc1)NC(=O)C1CCN(CC1)C(=O)C1CCCCC1
  • InChi: 1S/C36H42N4O4/c1-39(25-27-9-4-2-5-10-27)35(43)30-13-8-14-32(24-30)37-33(41)23-26-15-17-31(18-16-26)38-34(42)28-19-21-40(22-20-28)36(44)29-11-6-3-7-12-29/h2,4-5,8-10,13-18,24,28-29H,3,6-7,11-12,19-23,25H2,1H3,(H,37,41)(H,38,42)
  • InChiKey: CFYBQENAZRFXKN-UHFFFAOYSA-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 survival motor neuron protein 1 0.0278 1 1
Trypanosoma brucei oligopeptidase b 0.006 0.1694 0.3271
Toxoplasma gondii UBA/TS-N domain-containing protein 0.0037 0.0788 0.1522
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase 13, putative 0.0034 0.0685 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0023 0.0285 0.3618
Loa Loa (eye worm) hypothetical protein 0.0028 0.0458 0.0458
Echinococcus granulosus lamin dm0 0.0032 0.0603 0.0603
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0057 0.1557 0.1557
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 5 0.0032 0.0617 0.0617
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 5 0.0037 0.0788 0.0788
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0788 0.1522
Echinococcus granulosus geminin 0.0199 0.6994 0.6994
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 14 0.0034 0.0685 1
Trypanosoma brucei prolyl endopeptidase 0.0152 0.518 1
Trypanosoma cruzi oligopeptidase b 0.006 0.1694 0.3271
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0603 0.0603
Toxoplasma gondii prolyl endopeptidase 0.0152 0.518 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.518 0.518
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 4 0.0023 0.0285 0.0285
Echinococcus multilocularis musashi 0.0032 0.0603 0.0603
Trypanosoma cruzi prolyl endopeptidase 0.0152 0.518 1
Echinococcus multilocularis survival motor neuron protein 1 0.0278 1 1
Echinococcus multilocularis geminin 0.0199 0.6994 0.6994
Schistosoma mansoni intermediate filament proteins 0.0032 0.0603 0.0862
Schistosoma mansoni ubiquitin-specific peptidase 4 (C19 family) 0.0023 0.0285 0.0408
Echinococcus multilocularis lamin 0.0032 0.0603 0.0603
Onchocerca volvulus 0.0032 0.0603 0.1163
Schistosoma mansoni hypothetical protein 0.0057 0.1557 0.2226
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0017 0.0046 0.0578
Echinococcus multilocularis lamin dm0 0.0032 0.0603 0.0603
Onchocerca volvulus Prolyl endopeptidase homolog 0.0152 0.518 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0603 0.0603
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.006 0.1694 0.3271
Schistosoma mansoni hypothetical protein 0.0199 0.6994 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0017 0.0046 0.0578
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0152 0.518 0.7407
Trypanosoma cruzi oligopeptidase b 0.006 0.1694 0.3271
Brugia malayi prolyl oligopeptidase family protein 0.0152 0.518 0.518
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0603 0.0603
Toxoplasma gondii ubiquitin-specific protease USP4 0.0017 0.0046 0.0088
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 4 0.0023 0.0285 0.0285
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.006 0.1694 0.5
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0788 1
Schistosoma mansoni ubiquitin-specific peptidase 5 (C19 family) 0.0037 0.0788 0.1127
Trypanosoma cruzi cysteine peptidase, Clan CA, family C19, putative 0.0032 0.0617 0.1191
Trypanosoma cruzi cysteine peptidase, Clan CA, family C19, putative 0.0028 0.0458 0.0885
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.006 0.1694 0.3271
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0788 0.1522
Plasmodium vivax ubiquitin carboxyl-terminal hydrolase 2, putative 0.0017 0.0046 0.0665
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.006 0.1694 0.3271
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.006 0.1694 0.5
Brugia malayi intermediate filament protein 0.0032 0.0603 0.0603
Loa Loa (eye worm) hypothetical protein 0.0278 1 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase 5, putative 0.0037 0.0788 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.006 0.1694 0.3271
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase 13, putative 0.0034 0.0685 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 5 0.0028 0.0458 0.0458
Echinococcus multilocularis prolyl endopeptidase 0.0152 0.518 0.518
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0034 0.0685 0.0685
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0136 0.4573 1
Schistosoma mansoni lamin 0.0032 0.0603 0.0862
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0603 0.0603
Echinococcus granulosus lamin 0.0032 0.0603 0.0603
Schistosoma mansoni lamin 0.0032 0.0603 0.0862
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0037 0.0788 0.1522
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0152 0.518 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0581 0.0581
Schistosoma mansoni hypothetical protein 0.0199 0.6994 1
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0041 0.0041
Onchocerca volvulus 0.0057 0.1557 0.3005
Echinococcus granulosus intermediate filament protein 0.0032 0.0603 0.0603
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0017 0.0046 0.0578
Echinococcus granulosus prolyl endopeptidase 0.0152 0.518 0.518
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0152 0.518 0.7407
Leishmania major oligopeptidase b 0.006 0.1694 0.3271
Plasmodium falciparum ubiquitin carboxyl-terminal hydrolase 2, putative 0.0017 0.0046 0.0665
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 5 0.0028 0.0458 0.0458
Schistosoma mansoni survival motor neuron protein 0.0057 0.1557 0.2226
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0023 0.0285 0.3618
Onchocerca volvulus 0.0032 0.0603 0.1163
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0034 0.0685 0.0685
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0023 0.0285 0.3618
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.006 0.1694 0.3271
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0041 0.0041

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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