TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 520.573 | Formula: C25H27F3N2O5Si
H donors: 0 H acceptors: 3 LogP: 4.96 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=C1C=CN([C@@H]([C@H]1O[Si](C(C)(C)C)(C)C)c1ccc2c(c1)OCO2)C(=O)c1ccc(nc1)C(F)(F)F
InChi: 1S/C25H27F3N2O5Si/c1-24(2,3)36(4,5)35-22-17(31)10-11-30(21(22)15-6-8-18-19(12-15)34-14-33-18)23(32)16-7-9-20(29-13-16)25(26,27)28/h6-13,21-22H,14H2,1-5H3/t21-,22+/m1/s1
InChiKey: LSQCDAYAJPUBNG-YADHBBJMSA-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
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0036	0.0136	0.0264
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0261	0.027
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0448	0.5164	1
Loa Loa (eye worm)	CHromoDomain protein family member	0.0026	0.0019	0.0031
Onchocerca volvulus		0.0296	0.3305	0.6302
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0048	0.0277	0.1361
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0091	0.0809	0.0809
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0048	0.0277	0.0287
Loa Loa (eye worm)	MBCTL1	0.0094	0.0842	0.1626
Entamoeba histolytica	hypothetical protein	0.0039	0.0178	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0121	0.1169	1
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0136	0.0258
Plasmodium falciparum	thioredoxin reductase	0.0048	0.0277	1
Loa Loa (eye worm)	glutathione reductase	0.0048	0.0277	0.053
Schistosoma mansoni	hypothetical protein	0.0321	0.361	0.361
Schistosoma mansoni	sex comb on midleg homolog	0.026	0.2874	0.2874
Mycobacterium tuberculosis	Probable reductase	0.0109	0.1021	0.8568
Schistosoma mansoni	pyruvate kinase	0.0036	0.0136	0.0136
Mycobacterium tuberculosis	Probable dehydrogenase	0.0109	0.1021	0.8568
Loa Loa (eye worm)	glutaminase	0.0291	0.3252	0.6295
Schistosoma mansoni	chromodomain helicase DNA binding protein	0.0026	0.0019	0.0019
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0094	0.0842	0.0842
Echinococcus multilocularis	chromodomain helicase DNA binding protein 4	0.0026	0.0019	0.002
Brugia malayi	jmjC domain containing protein	0.0134	0.1334	0.2584
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0036	0.0136	0.0264
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0816	0.9658	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0121	0.1169	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0261	0.0261
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0094	0.0842	0.1409
Plasmodium falciparum	glutathione reductase	0.0048	0.0277	1
Brugia malayi	mbt repeat family protein	0.0271	0.3003	0.5816
Loa Loa (eye worm)	hypothetical protein	0.0245	0.2686	0.5198
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0121	0.1169	1
Echinococcus granulosus	polycomb protein SCMH1	0.026	0.2874	0.4809
Plasmodium vivax	glutathione reductase, putative	0.0048	0.0277	1
Chlamydia trachomatis	pyruvate kinase	0.0036	0.0136	0.5
Echinococcus multilocularis	pyruvate kinase	0.0036	0.0136	0.0141
Onchocerca volvulus	Huntingtin homolog	0.0245	0.2686	0.507
Echinococcus granulosus	pyruvate kinase	0.0036	0.0136	0.0228
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0261	0.0506
Echinococcus granulosus	Jumonji AT rich interactive domain 1B	0.0112	0.1061	0.1775
Plasmodium vivax	thioredoxin reductase, putative	0.0048	0.0277	1
Entamoeba histolytica	hypothetical protein	0.0039	0.0178	1
Toxoplasma gondii	thioredoxin reductase	0.0048	0.0277	1
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0094	0.0842	0.0872
Loa Loa (eye worm)	thioredoxin reductase	0.0048	0.0277	0.053
Brugia malayi	glutathione reductase	0.0048	0.0277	0.0536
Giardia lamblia	Pyruvate kinase	0.0036	0.0136	0.5
Echinococcus multilocularis	chromobox protein 2	0.0193	0.2053	0.2126
Brugia malayi	CHD4 protein	0.0026	0.0019	0.0037
Schistosoma mansoni	glutaminase	0.0291	0.3252	0.3252
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0039	0.0178	0.0184
Brugia malayi	hypothetical protein	0.0245	0.2686	0.5201
Entamoeba histolytica	hypothetical protein	0.0039	0.0178	1
Echinococcus multilocularis	pyruvate kinase	0.0036	0.0136	0.0141
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0261	0.05
Toxoplasma gondii	PLU-1 family protein	0.0043	0.0221	0.7983
Echinococcus granulosus	chromodomain helicase DNA binding protein 4	0.0026	0.0019	0.0032
Echinococcus multilocularis	tumor suppressor p53 binding protein 1	0.0321	0.361	0.3738
Schistosoma mansoni	hypothetical protein	0.0039	0.0178	0.0178
Brugia malayi	hypothetical protein	0.0146	0.1478	0.2862
Echinococcus granulosus	lysine specific demethylase 5A	0.0091	0.0809	0.1353
Echinococcus granulosus	histone acetyltransferase MYST2	0.0094	0.0842	0.1409
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0377	0.4299	0.4451
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0514	0.5977	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0091	0.0809	0.0809
Loa Loa (eye worm)	hypothetical protein	0.0448	0.5164	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0048	0.0277	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0136	0.0258
Echinococcus multilocularis	pyruvate kinase	0.0028	0.0044	0.0045
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0109	0.1021	0.8568
Echinococcus granulosus	pyruvate kinase	0.0036	0.0136	0.0228
Trichomonas vaginalis	glutaminase, putative	0.0291	0.3252	1
Plasmodium vivax	pyruvate kinase, putative	0.0036	0.0136	0.3973
Echinococcus granulosus	SAM and MBT domain containing protein	0.0377	0.4299	0.7193
Brugia malayi	glutaminase DH11.1	0.0291	0.3252	0.6297
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0136	0.0258
Loa Loa (eye worm)	hypothetical protein	0.0245	0.2686	0.5198
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1478	0.2858
Schistosoma mansoni	phd finger protein	0.004	0.0183	0.0183
Brugia malayi	mbt repeat family protein	0.0448	0.5164	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0109	0.1021	0.8568
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0046	0.0261	0.027
Plasmodium falciparum	pyruvate kinase	0.0036	0.0136	0.3973
Loa Loa (eye worm)	jmjC domain-containing protein	0.0134	0.1334	0.258
Echinococcus multilocularis	lysine specific demethylase 5A	0.0076	0.0623	0.0645
Trypanosoma brucei	trypanothione reductase	0.0048	0.0277	1
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0094	0.0842	0.0872
Schistosoma mansoni	chromobox protein	0.0193	0.2053	0.2053
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0261	0.0261
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0514	0.5977	0.6189
Echinococcus multilocularis	histone acetyltransferase myst3	0.004	0.0183	0.019
Schistosoma mansoni	sex comb on midleg homolog	0.026	0.2874	0.2874
Onchocerca volvulus		0.0146	0.1478	0.2669
Echinococcus multilocularis	Jumonji, AT rich interactive domain 1B	0.0112	0.1061	0.1098
Brugia malayi	Thioredoxin reductase	0.0048	0.0277	0.0536
Toxoplasma gondii	pyruvate kinase PyK1	0.0036	0.0136	0.4889
Echinococcus granulosus	histone acetyltransferase myst3	0.004	0.0183	0.0307
Echinococcus granulosus	thioredoxin glutathione reductase	0.0048	0.0277	0.0463
Loa Loa (eye worm)	mbt repeat family protein	0.0271	0.3003	0.5813
Mycobacterium tuberculosis	Probable oxidoreductase	0.0121	0.1169	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0109	0.1021	0.8568
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0261	0.0261
Echinococcus granulosus	tumor suppressor p53 binding protein 1	0.0321	0.361	0.604
Onchocerca volvulus	Huntingtin homolog	0.0245	0.2686	0.507
Loa Loa (eye worm)	glutaminase 2	0.0291	0.3252	0.6295
Schistosoma mansoni	pyruvate kinase	0.0036	0.0136	0.0136
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0261	0.0437
Schistosoma mansoni	transcription factor LCR-F1	0.0039	0.0178	0.0178
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0109	0.1021	0.8568
Mycobacterium ulcerans	glutaminase	0.0291	0.3252	1
Brugia malayi	hypothetical protein	0.0039	0.0178	0.0345
Entamoeba histolytica	hypothetical protein	0.0039	0.0178	1
Echinococcus multilocularis	polycomb protein SCMH1	0.026	0.2874	0.2976
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0377	0.4299	0.4299
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0039	0.0178	0.0298
Loa Loa (eye worm)	hypothetical protein	0.0094	0.0842	0.1626
Echinococcus granulosus	chromobox protein 2	0.0193	0.2053	0.3435
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0046	0.0261	0.0437
Loa Loa (eye worm)	pyruvate kinase	0.0036	0.0136	0.0258
Leishmania major	trypanothione reductase	0.0048	0.0277	1
Toxoplasma gondii	histone lysine demethylase JMJC1/KDM5D/JARID1D	0.0032	0.0083	0.2949
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0094	0.0842	0.1631
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0109	0.1021	0.8568

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 90 %	Inhibition of androgen receptor in human LNCAP cells assessed as decrease in TMPRSS2 mRNA expression at 5 uM by RT-PCR analysis relative to control	ChEMBL.	24044500
Inhibition (binding)	= 90 %	Inhibition of androgen receptor in human LNCAP cells assessed as decrease in PSA mRNA expression at 5 uM by RT-PCR analysis relative to control	ChEMBL.	24044500

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: CHEMBL2440242

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 1791020