TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 356.574 | Formula: C22H32O2Si
H donors: 2 H acceptors: 2 LogP: 8.12 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCCC[Si](c1ccc(c(c1)C)O)(c1ccc(c(c1)C)O)CCCC
InChi: 1S/C22H32O2Si/c1-5-7-13-25(14-8-6-2,19-9-11-21(23)17(3)15-19)20-10-12-22(24)18(4)16-20/h9-12,15-16,23-24H,5-8,13-14H2,1-4H3
InChiKey: OPTVZQBIXJWQAM-UHFFFAOYSA-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	androgen receptor	Starlite/ChEMBL	References

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
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0328	0.0112
Trichomonas vaginalis	glucosylceramidase, putative	0.0118	0.1846	0.6219
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.0338	0.5684	1
Brugia malayi	AMP-binding enzyme family protein	0.0017	0.0076	0.005
Mycobacterium ulcerans	beta-lactamase	0.0032	0.0328	0.0576
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0031	0.0321	0.0105
Onchocerca volvulus		0.0032	0.0328	0.0449
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.277	1
Onchocerca volvulus	Glucosylceramidase homolog	0.0112	0.174	0.2968
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0032	0.0328	0.0576
Plasmodium vivax	ataxin-2 like protein, putative	0.0022	0.0164	0.0288
Echinococcus granulosus	integrin beta 2	0.0158	0.2533	0.264
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0031	0.0321	0.0093
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0164	0.0167
Echinococcus granulosus	thymidylate synthase	0.0338	0.5684	0.6253
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0076	0.0077
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0031	0.0321	0.0301
Entamoeba histolytica	hypothetical protein	0.0026	0.023	1
Brugia malayi	MH2 domain containing protein	0.0091	0.1371	0.1374
Mycobacterium tuberculosis	Conserved protein	0.0032	0.0328	0.0576
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0031	0.0321	0.0328
Trypanosoma brucei	hypothetical protein, conserved	0.0032	0.0328	0.0297
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0032	0.0328	0.0576
Mycobacterium leprae	Probable lipase LipE	0.0032	0.0328	0.0449
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.0338	0.5684	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0032	0.0328	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0076	0.0077
Brugia malayi	Kelch motif family protein	0.0032	0.0342	0.0322
Loa Loa (eye worm)	thymidylate synthase	0.0338	0.5684	0.5792
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0032	0.0328	0.0112
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0171	0.277	0.2803
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.277	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0031	0.0321	0.0093
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.277	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0031	0.0321	0.0105
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0031	0.0321	0.0105
Trichomonas vaginalis	glucosylceramidase, putative	0.0112	0.174	0.5786
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.0338	0.5684	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0017	0.0076	0.0133
Mycobacterium tuberculosis	Probable lipase LipD	0.0032	0.0328	0.0576
Trichomonas vaginalis	glucosylceramidase, putative	0.0112	0.174	0.5786
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0032	0.0328	0.0308
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0017	0.0076	0.0133
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0031	0.0321	0.0105
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0017	0.0076	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0076	0.0077
Mycobacterium ulcerans	hypothetical protein	0.0032	0.0328	0.0576
Echinococcus multilocularis	integrin beta 2	0.0158	0.2533	0.2357
Brugia malayi	beta-lactamase family protein	0.0032	0.0328	0.0308
Echinococcus granulosus	beta LACTamase domain containing family member	0.0032	0.0328	0.0112
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0032	0.0328	0.0576
Brugia malayi	beta-lactamase	0.0032	0.0328	0.0308
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0013	0	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0118	0.1846	0.6219
Mycobacterium tuberculosis	Probable hydrolase	0.0032	0.0328	0.0576
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0032	0.0328	0.01
Trichomonas vaginalis	glucosylceramidase, putative	0.0112	0.174	0.5786
Trichomonas vaginalis	glucosylceramidase, putative	0.0112	0.174	0.5786
Mycobacterium ulcerans	hypothetical protein	0.0017	0.0076	0.0133
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0031	0.0321	0.0105
Brugia malayi	hypothetical protein	0.0161	0.2587	0.2616
Mycobacterium ulcerans	lipase LipD	0.0032	0.0328	0.0576
Trichomonas vaginalis	glucosylceramidase, putative	0.0112	0.174	0.5786
Brugia malayi	beta-lactamase family protein	0.0032	0.0328	0.0308
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.0338	0.5684	1
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.0338	0.5684	1
Brugia malayi	hypothetical protein	0.0032	0.0342	0.0322
Loa Loa (eye worm)	MH2 domain-containing protein	0.0091	0.1371	0.1397
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0328	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0342	0.0348
Leishmania major	hypothetical protein, conserved	0.0032	0.0328	0.0449
Plasmodium falciparum	ataxin-2 like protein, putative	0.0022	0.0164	0.0288
Mycobacterium ulcerans	acyl-CoA synthetase	0.0017	0.0076	0.0133
Echinococcus granulosus	geminin	0.0525	0.8952	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0017	0.0076	0.0133
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0017	0.0076	0.0133
Onchocerca volvulus		0.0338	0.5684	1
Brugia malayi	Integrin beta pat-3 precursor	0.0213	0.3497	0.3546
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1771	0.1805
Schistosoma mansoni	integrin beta subunit	0.0125	0.1968	0.1992
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0032	0.0342	0.0348
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0574	0.9814	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0091	0.1371	0.1397
Echinococcus multilocularis	muscleblind protein 1	0.0114	0.1771	0.1577
Echinococcus multilocularis	thymidylate synthase	0.0338	0.5684	0.5582
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0328	0.0334
Brugia malayi	Muscleblind-like protein	0.0114	0.1771	0.1783
Loa Loa (eye worm)	integrin beta-2	0.0213	0.3497	0.3564
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0328	0.0334
Mycobacterium tuberculosis	Probable esterase LipL	0.0032	0.0328	0.0576
Mycobacterium leprae	conserved hypothetical protein	0.0032	0.0328	0.0449
Echinococcus granulosus	muscleblind protein	0.0114	0.1771	0.1767
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0032	0.0328	0.0576
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.277	1
Entamoeba histolytica	hypothetical protein	0.0026	0.023	1
Entamoeba histolytica	hypothetical protein	0.0026	0.023	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase, putative	0.0161	0.2587	0.439
Plasmodium falciparum	ataxin-2 like protein, putative	0.0022	0.0164	0.0288
Plasmodium vivax	hypothetical protein, conserved	0.0032	0.0328	0.0576
Brugia malayi	AMP-binding enzyme family protein	0.0017	0.0076	0.005
Brugia malayi	hypothetical protein	0.0022	0.0164	0.014
Onchocerca volvulus		0.0032	0.0328	0.0449
Mycobacterium tuberculosis	Conserved protein	0.0032	0.0328	0.0576
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.0338	0.5684	1
Brugia malayi	thymidylate synthase	0.0338	0.5684	0.5781
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0032	0.0328	0.0334
Leishmania major	hypothetical protein, conserved	0.0022	0.0164	0.0157
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0017	0.0076	0.0133
Entamoeba histolytica	hypothetical protein	0.0026	0.023	1
Schistosoma mansoni	hypothetical protein	0.0525	0.8952	1
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0328	0.0334
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0338	0.5684	1
Brugia malayi	Angiotensin-converting enzyme family protein	0.0574	0.9814	1
Echinococcus multilocularis	muscleblind protein	0.0114	0.1771	0.1577
Echinococcus multilocularis	geminin	0.0525	0.8952	0.8927
Mycobacterium tuberculosis	Hypothetical protein	0.0161	0.2587	0.4551
Onchocerca volvulus		0.0032	0.0328	0.0449
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0201	0.3296	0.5799
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.277	1
Mycobacterium tuberculosis	Conserved protein	0.0032	0.0328	0.0576
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0328	0.0334
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0328	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0328	0.0334
Trypanosoma cruzi	hypothetical protein, conserved	0.0032	0.0328	0.0297
Loa Loa (eye worm)	hypothetical protein	0.0114	0.1771	0.1805
Trichomonas vaginalis	conserved hypothetical protein	0.0161	0.2587	0.9252
Schistosoma mansoni	hypothetical protein	0.0525	0.8952	1
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0338	0.5684	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0171	0.277	0.2822
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0338	0.5684	0.6253
Mycobacterium ulcerans	acyl-CoA synthetase	0.0017	0.0076	0.0133
Trichomonas vaginalis	glucosylceramidase, putative	0.0112	0.174	0.5786
Mycobacterium tuberculosis	Probable lipase LipE	0.0032	0.0328	0.0576
Brugia malayi	AMP-binding enzyme family protein	0.0017	0.0076	0.005
Loa Loa (eye worm)	beta-lactamase	0.0032	0.0328	0.0334
Mycobacterium ulcerans	thymidylate synthase	0.0338	0.5684	1
Brugia malayi	hypothetical protein	0.0026	0.023	0.0208
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0017	0.0076	0.0133
Toxoplasma gondii	ABC1 family protein	0.0032	0.0328	0.0297
Trichomonas vaginalis	glucosylceramidase, putative	0.0171	0.277	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0112	0.174	0.5786

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)		Agonist activity at human Gal4-ERbeta by reporter gene assay	ChEMBL.	23768907
IC50 (binding)		Antagonist activity at human Gal4-ERbeta assessed as inhibition of 17beta-estradiol-induced effect by reporter gene assay	ChEMBL.	23768907
IC50 (binding)	= 8200 nM	Antagonist activity at human pSG5-AR assessed as inhibition of dihydrotestosterone-induced effect by reporter gene assay	ChEMBL.	23768907
Inhibition (binding)	= 30 %	Antagonist activity at human Gal4-ERalpha assessed as inhibition of 17beta-estradiol-induced effect at 3 uM by reporter gene assay	ChEMBL.	23768907

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: CHEMBL2403350

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 1776856