TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 471.45 | Formula: C20H20F3N3O5S
H donors: 3 H acceptors: 5 LogP: 3.24 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCC(=O)Nc1ccc(cc1)SC[C@@](C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-])(O)C
InChi: 1S/C20H20F3N3O5S/c1-3-17(27)24-12-4-7-14(8-5-12)32-11-19(2,29)18(28)25-13-6-9-16(26(30)31)15(10-13)20(21,22)23/h4-10,29H,3,11H2,1-2H3,(H,24,27)(H,25,28)/t19-/m0/s1
InChiKey: QNIDOVMPJOUCSQ-IBGZPJMESA-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
Loa Loa (eye worm)	amidase	0.0269	0.0981	0.0978
Echinococcus granulosus	cyclin b3	0.0234	0.0821	0.0818
Trypanosoma brucei	cdc2-related kinase 3	0.038	0.1491	0.8167
Plasmodium falciparum	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0269	0.0981	0.6568
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0072	0.0074	0.0071
Echinococcus multilocularis	cyclins	0.0234	0.0821	0.0818
Echinococcus granulosus	cyclins	0.0234	0.0821	0.0818
Echinococcus multilocularis	cyclin B	0.0452	0.1825	0.1822
Echinococcus multilocularis	nmda type glutamate receptor	0.0166	0.0507	0.0503
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0072	0.0074	0.0071
Toxoplasma gondii	cell-cycle-associated protein kinase CDK, putative	0.038	0.1491	1
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0072	0.0074	0.0071
Trypanosoma brucei	mitotic cyclin 6	0.0452	0.1825	1
Schistosoma mansoni	glutamate receptor NMDA	0.0148	0.0425	0.0422
Entamoeba histolytica	cyclin family protein	0.0234	0.0821	0.4486
Echinococcus granulosus	cyclin dependent kinase	0.038	0.1491	0.1488
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0316	0.1198	1
Trichomonas vaginalis	cyclin A, putative	0.0452	0.1825	1
Trichomonas vaginalis	cyclins, putative	0.0234	0.0821	0.4486
Mycobacterium ulcerans	amidase	0.0269	0.0981	0.8184
Giardia lamblia	Hypothetical protein	0.0234	0.0821	0.4486
Plasmodium vivax	glutamyl-tRNA(Gln) amidotransferase subunit A, putative	0.0269	0.0981	0.6568
Plasmodium vivax	protein kinase Crk2	0.038	0.1491	1
Echinococcus granulosus	cyclins	0.0234	0.0821	0.0818
Leishmania major	hypothetical protein, conserved	0.0269	0.0981	0.5364
Trypanosoma cruzi	amidase, putative	0.0269	0.0981	0.5364
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.2227	1	1
Mycobacterium tuberculosis	Probable amidase AmiB2 (aminohydrolase)	0.0269	0.0981	0.9105
Trichomonas vaginalis	cyclins, putative	0.0275	0.1008	0.5514
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0027	0.0023
Echinococcus multilocularis	cyclin dependent kinase 5	0.038	0.1491	0.1488
Echinococcus multilocularis	cyclins	0.0234	0.0821	0.0818
Mycobacterium ulcerans	amidase	0.0269	0.0981	0.8184
Loa Loa (eye worm)	cyclin domain-containing protein	0.0723	0.3071	0.3069
Echinococcus multilocularis	cyclin dependent kinase 1	0.038	0.1491	0.1488
Loa Loa (eye worm)	hypothetical protein	0.2227	1	1
Onchocerca volvulus		0.0452	0.1825	1
Leishmania major	cyclin	0.0452	0.1825	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0027	0.0023
Echinococcus multilocularis	cyclins	0.0234	0.0821	0.0818
Echinococcus granulosus	cyclins	0.0234	0.0821	0.0818
Trichomonas vaginalis	CMGC family protein kinase	0.038	0.1491	0.8167
Brugia malayi	Amidase family protein	0.0269	0.0981	0.0978
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0316	0.1198	1
Entamoeba histolytica	cell division protein kinase 2, putative	0.038	0.1491	0.8167
Trypanosoma cruzi	cdc2-related kinase 3	0.038	0.1491	0.8167
Echinococcus granulosus	cyclin B	0.0452	0.1825	0.1822
Echinococcus granulosus	fatty acid amide hydrolase 1	0.0269	0.0981	0.0978
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.038	0.1491	0.1488
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0723	0.3071	0.3069
Brugia malayi	GH02984p	0.0337	0.1297	0.1294
Giardia lamblia	G2/mitotic-specific cyclin B	0.0452	0.1825	1
Echinococcus granulosus	cyclins	0.0234	0.0821	0.0818
Mycobacterium ulcerans	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0269	0.0981	0.8184
Echinococcus granulosus	nmda type glutamate receptor	0.0166	0.0507	0.0503
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.2227	1	1
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0452	0.1825	1
Trichomonas vaginalis	cyclins, putative	0.0452	0.1825	1
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0027	0.0023
Trichomonas vaginalis	cyclin B, putative	0.0452	0.1825	1
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0452	0.1825	0.1822
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.0269	0.0981	0.0978
Leishmania major	cell division related protein kinase 2,cdc2-related kinase	0.038	0.1491	0.8167
Loa Loa (eye worm)	hypothetical protein	0.0337	0.1297	0.1294
Trichomonas vaginalis	conserved hypothetical protein	0.0234	0.0821	0.4486
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.038	0.1491	0.1488
Echinococcus granulosus	cyclins	0.0234	0.0821	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0452	0.1825	0.1822
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.009	0.0156	0.0152
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0072	0.0074	0.0071
Echinococcus granulosus	5'partial\|cyclin dependent kinase 1	0.038	0.1491	0.1488
Trichomonas vaginalis	cyclin D, putative	0.0234	0.0821	0.4486
Schistosoma mansoni	fatty-acid amide hydrolase	0.0269	0.0981	0.0978
Entamoeba histolytica	cell division protein kinase 2, putative	0.038	0.1491	0.8167
Giardia lamblia	Kinase, CMGC CDK	0.038	0.1491	0.8167
Trypanosoma cruzi	cdc2-related kinase 1	0.038	0.1491	0.8167
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0452	0.1825	0.1822
Echinococcus multilocularis	cyclins	0.0234	0.0821	0.0818
Loa Loa (eye worm)	amidase	0.0269	0.0981	0.0978
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.029	0.1077	1
Schistosoma mansoni	d-amino acid oxidase	0.0316	0.1198	0.1195
Echinococcus granulosus	glutamyl tRNAGln amidotransferase subunit A	0.0269	0.0981	0.0978
Echinococcus granulosus	cyclin B3 1	0.0234	0.0821	0.0818
Echinococcus multilocularis	glutamate receptor NMDA	0.0076	0.0094	0.0091
Trypanosoma cruzi	cyclin, putative	0.0452	0.1825	1
Trichomonas vaginalis	cyclins, putative	0.0452	0.1825	1
Toxoplasma gondii	hypothetical protein	0.0177	0.0561	0.3745
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0027	0.0023
Mycobacterium tuberculosis	Probable amidase AmiC (aminohydrolase)	0.0269	0.0981	0.9105
Trichomonas vaginalis	cyclins, putative	0.0452	0.1825	1
Schistosoma mansoni	high-affinity choline transporter	0.0337	0.1297	0.1294
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0452	0.1825	1
Echinococcus multilocularis	cyclin dependent kinase	0.038	0.1491	0.1488
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0027	0.0023
Brugia malayi	TAR-binding protein	0.0061	0.0027	0.0023
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.0772	0.7163
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.038	0.1491	0.1488
Trichomonas vaginalis	cyclin B, putative	0.0452	0.1825	1
Mycobacterium ulcerans	amidase	0.0269	0.0981	0.8184
Plasmodium falciparum	cyclin	0.0234	0.0821	0.5492
Mycobacterium ulcerans	peptide amidase, GatA	0.0269	0.0981	0.8184
Schistosoma mansoni	cyclin B	0.0452	0.1825	0.1822
Echinococcus multilocularis	cyclins	0.0234	0.0821	0.0818
Echinococcus multilocularis	glutamate receptor 2	0.0072	0.0074	0.0071
Trichomonas vaginalis	cyclin B, putative	0.0452	0.1825	1
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0027	0.0023
Brugia malayi	Amidase family protein	0.0269	0.0981	0.0978
Brugia malayi	putative amidase	0.0269	0.0981	0.0978
Trypanosoma cruzi	cdc2-related kinase 1	0.038	0.1491	0.8167
Echinococcus granulosus	high affinity choline transporter 1	0.0337	0.1297	0.1294
Schistosoma mansoni	cyclins	0.0234	0.0821	0.0818
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0027	0.0023
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0027	0.0023
Brugia malayi	cell division control protein 2 homolog	0.038	0.1491	0.1488
Trichomonas vaginalis	cyclin B, putative	0.0234	0.0821	0.4486
Schistosoma mansoni	fatty-acid amide hydrolase	0.2227	1	1
Trypanosoma cruzi	cyclin 6, putative	0.0452	0.1825	1
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0072	0.0074	0.0071
Chlamydia trachomatis	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0269	0.0981	1
Trypanosoma brucei	fatty-acid amide hydrolase, putative	0.0269	0.0981	0.5364
Echinococcus granulosus	cyclin dependent kinase 5	0.038	0.1491	0.1488
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0072	0.0074	0.0071
Loa Loa (eye worm)	hypothetical protein	0.0375	0.1471	0.1468
Mycobacterium tuberculosis	Probable amidase AmiD (acylamidase) (acylase)	0.0269	0.0981	0.9105
Schistosoma mansoni	serine/threonine protein kinase	0.038	0.1491	0.1488
Giardia lamblia	Kinase, CMGC CDK	0.038	0.1491	0.8167
Trypanosoma cruzi	cyclin, putative	0.0452	0.1825	1
Mycobacterium ulcerans	amidase	0.0269	0.0981	0.8184
Loa Loa (eye worm)	hypothetical protein	0.0452	0.1825	0.1822
Echinococcus multilocularis	high affinity choline transporter 1	0.0337	0.1297	0.1294
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0787	0.3367	0.3365
Echinococcus multilocularis	nmda type glutamate receptor	0.0094	0.0174	0.0171
Trypanosoma brucei	cdc2-related kinase 1	0.038	0.1491	0.8167
Schistosoma mansoni	serine/threonine protein kinase	0.038	0.1491	0.1488
Trypanosoma cruzi	amidase, putative	0.0269	0.0981	0.5364
Schistosoma mansoni	glutamyl-tRNA(Gln) amidotransferase subunit A	0.0269	0.0981	0.0978
Trichomonas vaginalis	CMGC family protein kinase	0.038	0.1491	0.8167
Brugia malayi	Protein kinase domain containing protein	0.038	0.1491	0.1488
Treponema pallidum	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0269	0.0981	1
Echinococcus multilocularis	glutamyl tRNA(Gln) amidotransferase subunit A	0.0269	0.0981	0.0978
Entamoeba histolytica	cyclin family protein	0.0234	0.0821	0.4486
Mycobacterium tuberculosis	Possible amidase (aminohydrolase)	0.0269	0.0981	0.9105
Loa Loa (eye worm)	hypothetical protein	0.0316	0.1198	0.1195
Echinococcus granulosus	nmda type glutamate receptor	0.0094	0.0174	0.0171
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0723	0.3071	0.3069
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0027	0.0023
Leishmania major	cell division protein kinase 2,cdc2-related kinase	0.038	0.1491	0.8167
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0748	0.0745
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0072	0.0074	0.0071
Entamoeba histolytica	cyclin, putative	0.0234	0.0821	0.4486
Schistosoma mansoni	cyclin B3	0.0723	0.3071	0.3069
Schistosoma mansoni	amidase	0.2227	1	1
Mycobacterium tuberculosis	Probable amidase AmiA2 (aminohydrolase)	0.0269	0.0981	0.9105
Echinococcus multilocularis	cyclin dependent kinase 1	0.038	0.1491	0.1488
Echinococcus granulosus	glutamate receptor NMDA	0.0076	0.0094	0.0091
Wolbachia endosymbiont of Brugia malayi	aspartyl/glutamyl-tRNA amidotransferase subunit A	0.0269	0.0981	0.5
Trichomonas vaginalis	cyclins, putative	0.0452	0.1825	1
Echinococcus granulosus	cyclin dependent kinase 1	0.038	0.1491	0.1488
Trichomonas vaginalis	CMGC family protein kinase	0.038	0.1491	0.8167
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0027	0.0023
Entamoeba histolytica	cyclin, putative	0.0452	0.1825	1
Echinococcus granulosus	fatty acid amide hydrolase 1	0.2227	1	1
Giardia lamblia	Cyclin A	0.0234	0.0821	0.4486
Trypanosoma cruzi	cdc2-related kinase 3	0.038	0.1491	0.8167
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0072	0.0074	0.0071
Trichomonas vaginalis	cyclin B3, putative	0.0234	0.0821	0.4486
Trichomonas vaginalis	cyclin D, putative	0.0234	0.0821	0.4486
Mycobacterium ulcerans	amidase	0.0269	0.0981	0.8184
Plasmodium falciparum	protein kinase 5	0.038	0.1491	1
Echinococcus granulosus	glutamate receptor 2	0.0072	0.0074	0.0071
Echinococcus multilocularis	cyclin b3	0.0234	0.0821	0.0818
Echinococcus multilocularis	cyclin B3 1	0.0234	0.0821	0.0818
Echinococcus granulosus	fatty acid amide hydrolase 1	0.2227	1	1
Echinococcus multilocularis	cyclins	0.0234	0.0821	0.0818
Brugia malayi	RNA binding protein	0.0061	0.0027	0.0023
Trichomonas vaginalis	cyclin B, putative	0.0452	0.1825	1
Echinococcus multilocularis	cyclins	0.0234	0.0821	0.0818
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0723	0.3071	0.3069
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0027	0.0023

Activities

Activity type	Activity value	Assay description	Source	Reference
Relative binding affinity (binding)	= 2	Binding affinity against cytosolic androgen receptor from ventral prostate of rats using [3H]-MIB competitive binding assay (relative to dihydro testosterone)	ChEMBL.	15239655

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

No external resources registered for this compound

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 216185