Detailed information for compound 1409288

Basic information

Technical information
  • TDR Targets ID: 1409288
  • Name: T5555676
  • MW: 398.409 | Formula: C21H22N2O6
  • H donors: 1 H acceptors: 4 LogP: 2.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(NC(=O)COC(=O)c1ccc2c(c1)C(=O)N(C2=O)Cc1ccco1)C
  • InChi: 1S/C21H22N2O6/c1-3-5-13(2)22-18(24)12-29-21(27)14-7-8-16-17(10-14)20(26)23(19(16)25)11-15-6-4-9-28-15/h4,6-10,13H,3,5,11-12H2,1-2H3,(H,22,24)
  • InChiKey: SIXDUWJONJOOAE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 peptidase s8 s53 subtilisin kexin sedolisin 0.016 0.0353 0.0014
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.016 0.0353 0.5
Toxoplasma gondii subtilisin SUB9 0.016 0.0353 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.223 0.6076 0.5938
Brugia malayi Membrane-bound transcription factor site-1 protease precursor 0.016 0.0353 0.0014
Echinococcus granulosus Furin 1 0.0886 0.2359 0.209
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0725 0.1915 0.273
Echinococcus granulosus furin 0.3649 1 1
Trypanosoma brucei serine peptidase, clan SB, family S8-like protein 0.016 0.0353 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0886 0.2359 0.3505
Schistosoma mansoni hypothetical protein 0.0725 0.1915 0.1631
Leishmania major subtilisin-like serine peptidase 0.016 0.0353 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0886 0.2359 0.209
Loa Loa (eye worm) hypothetical protein 0.018 0.0409 0.0071
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Mycobacterium tuberculosis Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5) 0.016 0.0353 0.5
Toxoplasma gondii subtilisin SUB11 0.016 0.0353 0.5
Echinococcus granulosus membrane bound transcription factor site 1 0.016 0.0353 0.0014
Loa Loa (eye worm) hypothetical protein 0.1419 0.3834 0.3617
Brugia malayi celfurPC protein 0.2924 0.7994 0.7924
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Toxoplasma gondii subtilisin SUB8 0.016 0.0353 0.5
Toxoplasma gondii subtilisin SUB1 0.016 0.0353 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0886 0.2359 0.209
Brugia malayi Hypothetical subtilase-type proteinase F21H12.6 in chromosome II 0.016 0.0353 0.0014
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Toxoplasma gondii subtilisin SUB4 0.016 0.0353 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Toxoplasma gondii subtilisin SUB5 0.016 0.0353 0.5
Trypanosoma cruzi serine peptidase, clan SB, family S8-like protein 0.016 0.0353 0.5
Plasmodium falciparum subtilisin-like protease 2 0.016 0.0353 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Mycobacterium leprae PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5) 0.016 0.0353 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.223 0.6076 1
Loa Loa (eye worm) subtilase 0.016 0.0353 0.0014
Echinococcus multilocularis muscleblind protein 1 0.018 0.0409 0.009
Trypanosoma cruzi subtilisin-like serine peptidase, putative 0.016 0.0353 0.5
Brugia malayi Subtilase family protein 0.016 0.0353 0.0014
Echinococcus multilocularis muscleblind protein 0.018 0.0409 0.009
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0725 0.1915 0.273
Toxoplasma gondii subtilisin SUB6 0.016 0.0353 0.5
Echinococcus multilocularis membrane bound transcription factor site 1 0.016 0.0353 0.0017
Toxoplasma gondii subtilisin SUB2 0.016 0.0353 0.5
Giardia lamblia High cysteine membrane protein Group 2 0.1344 0.3627 1
Brugia malayi proprotein convertase 2 0.2305 0.6283 0.6152
Toxoplasma gondii subtilisin SUB12 0.016 0.0353 0.5
Plasmodium vivax subtilisin-like protease 1 0.016 0.0353 0.5
Mycobacterium ulcerans proline rich membrane-anchored mycosin MycP5 0.016 0.0353 0.5
Onchocerca volvulus 0.016 0.0353 1
Plasmodium vivax subtilisin-like protease 2, putative 0.016 0.0353 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.223 0.6076 1
Echinococcus multilocularis Peptidase S8 S53, subtilisin kexin sedolisin 0.016 0.0353 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Toxoplasma gondii subtilisin SUB10 0.016 0.0353 0.5
Brugia malayi neuroendocrine convertase 1 precursor 0.2305 0.6283 0.6152
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.016 0.0353 0.0014
Schistosoma mansoni site-1 peptidase (S08 family) 0.016 0.0353 0.0014
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0725 0.1915 0.273
Echinococcus multilocularis Furin 1 0.0886 0.2359 0.2638
Loa Loa (eye worm) hypothetical protein 0.018 0.0409 0.0071
Plasmodium vivax subtilisin-like serine protease, putative 0.016 0.0353 0.5
Schistosoma mansoni site-1 peptidase (S08 family) 0.016 0.0353 0.0014
Echinococcus multilocularis 0.2924 0.7994 1
Loa Loa (eye worm) hypothetical protein 0.3649 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0886 0.2359 0.3505
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.3649 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4) 0.016 0.0353 0.5
Mycobacterium tuberculosis Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3) 0.016 0.0353 0.5
Trypanosoma brucei subtilisin peptidase 0.016 0.0353 0.5
Plasmodium falciparum subtilisin-like protease 3 0.016 0.0353 0.5
Echinococcus granulosus muscleblind protein 0.018 0.0409 0.0071
Mycobacterium tuberculosis Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like) 0.016 0.0353 0.5
Loa Loa (eye worm) endoprotease bli-4 0.3649 1 1
Plasmodium falciparum subtilisin-like protease 1 0.016 0.0353 0.5
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.223 0.6076 0.7494
Echinococcus granulosus neuroendocrine convertase 2 0.2305 0.6283 0.6152
Loa Loa (eye worm) hypothetical protein 0.016 0.0353 0.0014
Trichomonas vaginalis hypothetical protein 0.0725 0.1915 0.273
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Schistosoma mansoni tripeptidyl-peptidase II (S08 family) 0.016 0.0353 0.0014
Mycobacterium leprae PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3) 0.016 0.0353 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0725 0.1915 0.273
Echinococcus multilocularis neuroendocrine convertase 2 0.2305 0.6283 0.7764
Toxoplasma gondii subtilisin SUB7 0.016 0.0353 0.5
Trypanosoma cruzi subtilisin peptidase 0.016 0.0353 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0886 0.2359 0.3505
Brugia malayi Muscleblind-like protein 0.018 0.0409 0.0071
Schistosoma mansoni furin-1 (S08 family) 0.1579 0.4277 0.4076
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0886 0.2359 0.3505
Mycobacterium leprae Possible secreted protease 0.016 0.0353 0.5
Mycobacterium ulcerans membrane-anchored serine protease (mycosin), MycP4 0.016 0.0353 0.5
Mycobacterium ulcerans membrane-anchored mycosin MycP3 0.016 0.0353 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0886 0.2359 0.3505
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0886 0.2359 0.3505

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 4.4668 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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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