Detailed information for compound 1945312

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 566.774 | Formula: C33H50N4O4
  • H donors: 4 H acceptors: 4 LogP: 6.74 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCCCCC(=O)N[C@H](C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@@H](NC1=O)C(C)C)Cc1ccccc1
  • InChi: 1S/C33H50N4O4/c1-4-5-6-7-8-9-10-14-20-31(39)35-29(24-26-17-12-11-13-18-26)33(41)37-28-19-15-16-23-34-30(38)22-21-27(25(2)3)36-32(28)40/h11-13,15,17-19,21-22,25,27-29H,4-10,14,16,20,23-24H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)/b19-15+,22-21+/t27-,28+,29+/m1/s1
  • InChiKey: XPTCMFHTUCJUHU-FYKGNZFRSA-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
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0086 0.1967 1
Mycobacterium ulcerans proteasome PrcB 0.0086 0.1967 1
Echinococcus granulosus small conductance calcium activated potassium 0.0147 0.465 1
Onchocerca volvulus 0.0075 0.1471 0.7789
Schistosoma mansoni calcium-activated potassium channel 0.0147 0.465 1
Plasmodium falciparum proteasome subunit beta type-5 0.0086 0.1967 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.465 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0086 0.1967 1
Schistosoma mansoni hypothetical protein 0.0147 0.465 1
Schistosoma mansoni calcium-activated potassium channel 0.0139 0.4333 0.9318
Plasmodium vivax proteasome subunit beta type-5, putative 0.0086 0.1967 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1888 0.4061
Echinococcus granulosus proteasome prosome macropain 0.0086 0.1967 0.4231
Brugia malayi Trypsin family protein 0.0084 0.1888 0.9599
Echinococcus multilocularis small conductance calcium activated potassium 0.0147 0.465 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.1071 0.2304
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.1967 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0086 0.1967 0.4231
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0086 0.1967 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0086 0.1967 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0086 0.1967 0.4231
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0086 0.1967 0.5
Leishmania major proteasome beta 5 subunit, putative 0.0086 0.1967 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.1888 0.4061
Loa Loa (eye worm) hypothetical protein 0.0084 0.1888 0.4061
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0086 0.1967 0.1967
Brugia malayi Proteasome A-type and B-type family protein 0.0086 0.1967 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0086 0.1967 0.4231
Loa Loa (eye worm) hypothetical protein 0.0073 0.1406 0.3023
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0086 0.1967 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0084 0.1888 0.4061
Onchocerca volvulus 0.0084 0.1888 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0086 0.1967 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 38.2 nM Antiproliferative activity against human A431 cells after 72 hrs by oxyluciferin luminescence assay ChEMBL. 26231162

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 26231162

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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