TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 511.854 | Formula: C32H53NO2Si
H donors: 1 H acceptors: 2 LogP: 8.75 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: C[C@]12CC[C@@H](CC1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(c1ccccn1)(O)C)C)O[Si](C(C)(C)C)(C)C
InChi: 1S/C32H53NO2Si/c1-29(2,3)36(7,8)35-23-16-18-30(4)22(21-23)12-13-24-25-14-15-27(31(25,5)19-17-26(24)30)32(6,34)28-11-9-10-20-33-28/h9-11,20,22-27,34H,12-19,21H2,1-8H3/t22?,23-,24-,25-,26-,27-,30-,31-,32?/m0/s1
InChiKey: USWHBYHBYFGYTM-PJIQMRPXSA-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
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.1384	1	1
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0136	0.0136
Toxoplasma gondii	ABC1 family protein	0.0036	0.0136	0.0136
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0136	0.0136
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0136	0.0136
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0232	0.1568	0.1568
Onchocerca volvulus		0.0036	0.0136	0.0136
Brugia malayi	beta-lactamase	0.0036	0.0136	0.0136
Brugia malayi	RNA recognition motif domain containing protein	0.026	0.177	0.177
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.02	0.1335	0.1335
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0136	0.0136
Schistosoma mansoni	beta-galactosidase	0.0169	0.1108	0.1108
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0236	0.0236
Trichomonas vaginalis	conserved hypothetical protein	0.0658	0.4689	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0136	0.0136
Brugia malayi	hypothetical protein	0.0658	0.4689	0.4689
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0136	0.0136
Echinococcus granulosus	tar DNA binding protein	0.026	0.177	0.177
Echinococcus granulosus	beta galactosidase	0.0169	0.1108	0.1108
Echinococcus multilocularis	thymidylate synthase	0.1384	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0242	0.1643	0.1643
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0136	0.0136
Giardia lamblia	Aldose reductase	0.0018	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.026	0.177	0.177
Brugia malayi	beta-lactamase family protein	0.0036	0.0136	0.0136
Brugia malayi	manba-prov protein	0.0061	0.0316	0.0316
Schistosoma mansoni	tar DNA-binding protein	0.026	0.177	0.177
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.0426	0.0426
Mycobacterium ulcerans	lipase LipD	0.0036	0.0136	0.0136
Trichomonas vaginalis	glycoside hydrolase, putative	0.03	0.2066	0.4405
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.1384	1	1
Onchocerca volvulus		0.1384	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.005	0.0236	0.0236
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.005	0.0236	0.0236
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0236	0.0236
Loa Loa (eye worm)	TAR-binding protein	0.026	0.177	0.177
Brugia malayi	Muscleblind-like protein	0.0464	0.3265	0.3265
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0136	0.0136
Echinococcus multilocularis	tar DNA binding protein	0.026	0.177	0.177
Schistosoma mansoni	beta-mannosidase	0.0061	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0076	0.0426	0.0426
Entamoeba histolytica	hypothetical protein	0.0076	0.0426	0.5337
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0136	0.0136
Giardia lamblia	Aldose reductase	0.0018	0	0.5
Brugia malayi	TAR-binding protein	0.026	0.177	0.177
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.1384	1	1
Loa Loa (eye worm)	beta-glucuronidase	0.0061	0.0316	0.0316
Brugia malayi	N-terminal motif family protein	0.02	0.1335	0.1335
Schistosoma mansoni	hypothetical protein	0.0178	0.1174	0.1174
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0136	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0136	0.0136
Schistosoma mansoni	tar DNA-binding protein	0.026	0.177	0.177
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0136	0.0136
Loa Loa (eye worm)	glycosyl hydrolase family 2	0.0066	0.0353	0.0353
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0236	0.0236
Trichomonas vaginalis	beta-galactosidase, putative	0.0188	0.1245	0.2654
Leishmania major	hypothetical protein, conserved	0.0036	0.0136	0.0136
Loa Loa (eye worm)	transcription factor SMAD2	0.0242	0.1643	0.1643
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0136	0.0136
Echinococcus multilocularis	beta galactosidase	0.0169	0.1108	0.1108
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0136	0.0136
Brugia malayi	hypothetical protein	0.0076	0.0426	0.0426
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0136	0.0136
Echinococcus multilocularis	muscleblind protein	0.0464	0.3265	0.3265
Trichomonas vaginalis	esterase, putative	0.0036	0.0136	0.0289
Loa Loa (eye worm)	hypothetical protein	0.0169	0.1108	0.1108
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.1384	1	1
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.1384	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0136	0.0136
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0136	0.0136
Onchocerca volvulus		0.0036	0.0136	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0136	0.0136
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.1384	1	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0169	0.1108	0.1108
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0136	0.0136
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.0426	0.0426
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0136	0.0136
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0136	0.0289
Loa Loa (eye worm)	hypothetical protein	0.1285	0.928	0.928
Loa Loa (eye worm)	thymidylate synthase	0.1384	1	1
Brugia malayi	RNA binding protein	0.026	0.177	0.177
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0136	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0464	0.3265	0.3265
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0136	0.0136
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.0426	0.0426
Brugia malayi	beta-lactamase family protein	0.0036	0.0136	0.0136
Entamoeba histolytica	beta-galactosidase, putative	0.0127	0.0799	1
Echinococcus multilocularis	muscleblind protein 1	0.0464	0.3265	0.3265
Schistosoma mansoni	tar DNA-binding protein	0.026	0.177	0.177
Echinococcus granulosus	thymidylate synthase	0.1384	1	1
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0136	0.0136
Brugia malayi	MH2 domain containing protein	0.0242	0.1643	0.1643
Echinococcus granulosus	muscleblind protein	0.0464	0.3265	0.3265
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0136	0.0136
Entamoeba histolytica	hypothetical protein	0.0076	0.0426	0.5337
Mycobacterium ulcerans	thymidylate synthase	0.1384	1	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0136	0.0136
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0136	0.0136
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0136	0.0136
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0136	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0464	0.3265	0.3265
Entamoeba histolytica	hypothetical protein	0.0076	0.0426	0.5337
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.005	0.0236	0.0236
Mycobacterium tuberculosis	Hypothetical protein	0.0658	0.4689	0.4689
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0136	0.0289
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0236	0.0236
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.005	0.0236	0.0236
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0136	0.0136
Brugia malayi	Glycosyl hydrolases family 2, sugar binding domain containing protein	0.0066	0.0353	0.0353
Trichomonas vaginalis	conserved hypothetical protein	0.0188	0.1245	0.2654
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0136	0.0136
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.026	0.177	0.177
Onchocerca volvulus		0.0036	0.0136	0.0136
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0136	0.0289
Brugia malayi	Beta-glucuronidase precursor	0.0061	0.0316	0.0316
Trichomonas vaginalis	beta-mannosidase, putative	0.0061	0.0316	0.0673
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0658	0.4689	0.4689
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.1384	1	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0136	0.0289
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.1384	1	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0136	0.0136
Loa Loa (eye worm)	hypothetical protein	0.02	0.1335	0.1335
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0136	0.0289
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.1384	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0169	0.1108	0.1108
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0136	0.0136
Loa Loa (eye worm)	RNA binding protein	0.026	0.177	0.177
Entamoeba histolytica	hypothetical protein	0.0076	0.0426	0.5337
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.005	0.0236	0.0236
Schistosoma mansoni	tar DNA-binding protein	0.026	0.177	0.177
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0136	0.0136

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	> 59 uM	In vitro inhibitory concentration against L. donavani intracellular amastigotes	ChEMBL.	14561091
IC50 (binding)	> 100 uM	In vitro inhibitory concentration against L. major Sterol 24-C-methyltransferase (24-SMT)	ChEMBL.	14561091

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: CHEMBL3137946

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1868213