TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 389.508 | Formula: C21H27NO4S
H donors: 2 H acceptors: 4 LogP: 3.75 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=O)[C@](S(=O)(=O)C)(CCc1ccc(cc1)c1cccc(c1)C(C)C)C
InChi: 1S/C21H27NO4S/c1-15(2)18-6-5-7-19(14-18)17-10-8-16(9-11-17)12-13-21(3,20(23)22-24)27(4,25)26/h5-11,14-15,24H,12-13H2,1-4H3,(H,22,23)/t21-/m1/s1
InChiKey: BBIDYPTUWKBMPR-OAQYLSRUSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	pyruvate kinase	0.0016	0.0012	0.0016
Schistosoma mansoni	pyruvate kinase	0.0032	0.2814	0.3527
Onchocerca volvulus	Pyruvate kinase homolog	0.0032	0.2814	0.5
Trichomonas vaginalis	pyruvate kinase, putative	0.0032	0.2814	0.5
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0618	0.0667
Entamoeba histolytica	pyruvate kinase, putative	0.0022	0.1072	0.5
Brugia malayi	Bromodomain containing protein	0.0037	0.3667	0.2673
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0032	0.2814	0.1687
Schistosoma mansoni	hypothetical protein	0.002	0.0618	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0039	0.4087	0.4413
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0034	0.3258	0.4427
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0947	0.1188
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0057	0.736	1
Echinococcus granulosus	zinc finger protein	0.0019	0.0435	0.0592
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0032	0.2814	0.5
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0106	0.0114
Echinococcus multilocularis	pyruvate kinase	0.0032	0.2814	0.3823
Schistosoma mansoni	pyruvate kinase	0.0016	0.0012	0.0015
Schistosoma mansoni	bromodomain containing protein	0.0061	0.7978	1
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0032	0.2814	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.3679	0.3972
Toxoplasma gondii	pyruvate kinase PyK1	0.0032	0.2814	1
Loa Loa (eye worm)	pyruvate kinase-PB	0.0022	0.1072	0.1157
Plasmodium falciparum	pyruvate kinase	0.0032	0.2814	1
Chlamydia trachomatis	pyruvate kinase	0.0032	0.2814	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.2814	0.3038
Echinococcus multilocularis	pyruvate kinase	0.0016	0.0012	0.0016
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0947	0.1287
Mycobacterium ulcerans	pyruvate kinase	0.0032	0.2814	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.0032	0.2814	0.5
Schistosoma mansoni	zinc finger protein	0.0019	0.0435	0.0546
Leishmania major	pyruvate kinase	0.0032	0.2814	0.5
Echinococcus granulosus	pyruvate kinase	0.0016	0.0012	0.0016
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0034	0.3258	0.4427
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0057	0.736	1
Trichomonas vaginalis	pyruvate kinase, putative	0.0032	0.2814	0.5
Echinococcus granulosus	pyruvate kinase	0.0016	0.0012	0.0016
Loa Loa (eye worm)	hypothetical protein	0.0068	0.9262	1
Echinococcus multilocularis	pyruvate kinase	0.0016	0.0012	0.0016
Echinococcus multilocularis	pyruvate kinase	0.0032	0.2814	0.3823
Trypanosoma brucei	pyruvate kinase 1	0.0032	0.2814	0.5
Giardia lamblia	Pyruvate kinase	0.0032	0.2814	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0032	0.2814	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.1072	0.1157
Echinococcus granulosus	pyruvate kinase	0.0032	0.2814	0.3823
Leishmania major	pyruvate kinase	0.0032	0.2814	0.5
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0947	0.1287
Plasmodium vivax	pyruvate kinase, putative	0.0032	0.2814	1
Echinococcus multilocularis	pyruvate kinase	0.0016	0.0012	0.0016
Echinococcus multilocularis	zinc finger protein	0.0019	0.0435	0.0592
Onchocerca volvulus	Pyruvate kinase homolog	0.0032	0.2814	0.5
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.2814	0.3038
Loa Loa (eye worm)	hypothetical protein	0.0032	0.2814	0.3038
Loa Loa (eye worm)	pyruvate kinase	0.0032	0.2814	0.3038
Loa Loa (eye worm)	hypothetical protein	0.0041	0.4417	0.4769
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0032	0.2814	0.1687
Echinococcus multilocularis	pyruvate kinase	0.0025	0.1601	0.2175
Trypanosoma brucei	pyruvate kinase 1, putative	0.0032	0.2814	0.5
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0032	0.2814	0.5
Schistosoma mansoni	pyruvate kinase	0.0032	0.2814	0.3527
Echinococcus granulosus	pyruvate kinase	0.0032	0.2814	0.3823

Activities

No activities found for this compound.

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

ChEMBL: CHEMBL1956126

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1617454