TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 667.496 | Formula: C21H26F9N3O9S
H donors: 4 H acceptors: 8 LogP: -1.7 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: O=S(=O)(c1ccccc1)N1CCN(CC1)CC1OCCNC1.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F
InChi: 1S/C15H23N3O3S.3C2HF3O2/c19-22(20,15-4-2-1-3-5-15)18-9-7-17(8-10-18)13-14-12-16-6-11-21-14;3*3-2(4,5)1(6)7/h1-5,14,16H,6-13H2;3*(H,6,7)
InChiKey: BPCSXDUCHSEDGE-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

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
Schistosoma mansoni	alpha-glucosidase	0.0143	0.5663	0.807
Echinococcus multilocularis	dna polymerase kappa	0.0021	0.0569	0.0569
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0021	0.0569	0.092
Mycobacterium tuberculosis	Conserved protein	0.0037	0.1228	0.0726
Schistosoma mansoni	kinase	0.005	0.1764	0.2514
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0037	0.1212	0.114
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0021	0.0569	0.0811
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.171	0.4132
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1212	0.2731
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0014	0.0242	0.0167
Brugia malayi	serine/threonine-protein kinase plk-2	0.0098	0.3794	0.3746
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1228	0.2776
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0098	0.3794	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0037	0.1228	0.0726
Echinococcus granulosus	neutral alpha glucosidase AB	0.0037	0.1212	0.1212
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0037	0.1212	0.2731
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1228	0.1156
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1228	0.1156
Echinococcus granulosus	cpg binding protein	0.0034	0.1086	0.1086
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.1228	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1212	0.2731
Schistosoma mansoni	hypothetical protein	0.005	0.1774	0.2528
Entamoeba histolytica	hypothetical protein	0.0073	0.2724	0.6987
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0068	0.2516	0.3585
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1228	0.1156
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Onchocerca volvulus		0.005	0.1774	0.4313
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1651	0.1651
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1228	0.1156
Leishmania major	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Schistosoma mansoni	transcription factor LCR-F1	0.0073	0.2724	0.3882
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Echinococcus granulosus	lysosomal alpha glucosidase	0.0166	0.6634	0.6634
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1228	0.2776
Schistosoma mansoni	cpg binding protein	0.0034	0.1086	0.1548
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0021	0.0569	0.0811
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3794	1
Brugia malayi	beta-lactamase family protein	0.0037	0.1228	0.1161
Onchocerca volvulus		0.0037	0.1228	0.2776
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3794	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0021	0.0569	0.092
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.1228	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0082	0.0082
Entamoeba histolytica	hypothetical protein	0.0073	0.2724	0.6987
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0569	0.0496
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0569	0.092
Schistosoma mansoni	hypothetical protein	0.0175	0.7018	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0289	0.0131
Trichomonas vaginalis	esterase, putative	0.0037	0.1228	0.2776
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.1228	0.1156
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0238	0.9646	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1228	0.1156
Mycobacterium tuberculosis	Conserved protein	0.0037	0.1228	0.0726
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0098	0.3794	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.1774	0.1711
Brugia malayi	beta-lactamase family protein	0.0037	0.1228	0.1161
Echinococcus multilocularis	geminin	0.0175	0.7018	0.7018
Schistosoma mansoni	hypothetical protein	0.0073	0.2724	0.3882
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.1212	0.2731
Mycobacterium leprae	Probable lipase LipE	0.0037	0.1228	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Mycobacterium ulcerans	lipase LipD	0.0037	0.1228	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.3794	1
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0098	0.3794	0.3743
Brugia malayi	ImpB/MucB/SamB family protein	0.0021	0.0569	0.0496
Trypanosoma brucei	polo-like protein kinase	0.0098	0.3794	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3794	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0037	0.1228	0.0726
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1651	0.1651
Schistosoma mansoni	DNA polymerase eta	0.0021	0.0569	0.0811
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.1228	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.1212	0.2731
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0021	0.0569	0.092
Brugia malayi	CXXC zinc finger family protein	0.0032	0.101	0.094
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3794	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0037	0.1212	0.2731
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0037	0.1228	0.0726
Entamoeba histolytica	hypothetical protein	0.0073	0.2724	0.6987
Toxoplasma gondii	ABC1 family protein	0.0037	0.1228	0.016
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0569	0.092
Brugia malayi	hypothetical protein	0.0073	0.2724	0.2668
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0242	0.0162
Trypanosoma brucei	glucosidase, putative	0.0037	0.1212	0.2731
Schistosoma mansoni	cpg binding protein	0.0034	0.1086	0.1548
Onchocerca volvulus		0.0037	0.1228	0.2776
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0073	0.2724	0.2724
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0021	0.0569	0.0569
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1228	0.2776
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0037	0.1212	0.2731
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0569	0.0491
Echinococcus granulosus	geminin	0.0175	0.7018	0.7018
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0289	0.0131
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0098	0.3794	0.3794
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1228	0.2776
Trypanosoma brucei	DNA polymerase IV, putative	0.0021	0.0569	0.092
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0032	0.101	0.0935
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0021	0.0569	0.0569
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1228	0.2776
Onchocerca volvulus		0.0096	0.3696	0.9724
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.1651	0.1582
Trypanosoma brucei	unspecified product	0.0015	0.0289	0.0131
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Mycobacterium ulcerans	hypothetical protein	0.0037	0.1228	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0061	0.2211	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1228	0.175
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.6634	0.6634
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0037	0.1212	0.2731
Trichomonas vaginalis	CAMK family protein kinase	0.0049	0.171	0.4132
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0037	0.1212	0.1145
Trypanosoma brucei	unspecified product	0.0021	0.0569	0.092
Schistosoma mansoni	hypothetical protein	0.0175	0.7018	1
Echinococcus granulosus	dna polymerase kappa	0.0021	0.0569	0.0569
Schistosoma mansoni	serine/threonine protein kinase	0.0098	0.3794	0.5407
Loa Loa (eye worm)	hypothetical protein	0.0037	0.1228	0.1156
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0166	0.6634	0.6608
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.1228	0.1161
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Mycobacterium ulcerans	beta-lactamase	0.0037	0.1228	1
Schistosoma mansoni	survival motor neuron protein	0.005	0.1774	0.2528
Leishmania major	hypothetical protein, conserved	0.0037	0.1228	0.2776
Mycobacterium tuberculosis	Probable esterase LipL	0.0037	0.1228	0.0726
Loa Loa (eye worm)	beta-lactamase	0.0037	0.1228	0.1156
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3794	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.1228	0.1228
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1212	0.2731
Onchocerca volvulus		0.0037	0.1228	0.2776
Trichomonas vaginalis	penicillin-binding protein, putative	0.0037	0.1228	0.2776
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Echinococcus multilocularis	cpg binding protein	0.0034	0.1086	0.1086
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.1651	0.1651
Trichomonas vaginalis	D-aminoacylase, putative	0.0037	0.1228	0.2776
Trypanosoma brucei	unspecified product	0.0015	0.0289	0.0131
Giardia lamblia	Kinase, PLK	0.0098	0.3794	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.1228	0.1228
Trypanosoma brucei	DNA polymerase kappa, putative	0.0015	0.0289	0.0131
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0098	0.3794	0.3794
Schistosoma mansoni	cpg binding protein	0.0032	0.101	0.1439
Echinococcus multilocularis	dna polymerase eta	0.0021	0.0569	0.0569
Mycobacterium tuberculosis	Probable hydrolase	0.0037	0.1228	0.0726
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0037	0.1212	0.2731
Trypanosoma brucei	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3794	1
Echinococcus granulosus	dna polymerase eta	0.0021	0.0569	0.0569
Echinococcus multilocularis	survival motor neuron protein 1	0.0246	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.1651	0.1651
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1212	0.2731
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0037	0.1228	0.0726
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0098	0.3794	1
Trypanosoma cruzi	polo-like protein kinase, putative	0.0098	0.3794	1
Entamoeba histolytica	hypothetical protein	0.0073	0.2724	0.6987
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0021	0.0569	0.092
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0082	0.0082
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0166	0.6634	0.6634
Mycobacterium tuberculosis	Conserved protein	0.0037	0.1228	0.0726
Trypanosoma cruzi	DNA polymerase eta, putative	0.0021	0.0569	0.092
Trichomonas vaginalis	DNA polymerase eta, putative	0.0021	0.0569	0.092
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1651	0.2352
Trypanosoma brucei	hypothetical protein, conserved	0.0037	0.1228	0.2776
Trichomonas vaginalis	CAMK family protein kinase	0.0098	0.3794	1
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.1228	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.1651	0.1586
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0021	0.0569	0.0491
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0037	0.1212	0.1212
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1651	0.2352
Trypanosoma brucei	DNA polymerase eta, putative	0.0021	0.0569	0.092
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1212	0.2731
Trichomonas vaginalis	alpha-glucosidase, putative	0.0037	0.1212	0.2731
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0073	0.2724	0.2724
Schistosoma mansoni	alpha-glucosidase	0.0143	0.5663	0.807
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0166	0.6634	0.6606
Loa Loa (eye worm)	hypothetical protein	0.0246	1	1
Schistosoma mansoni	alpha glucosidase	0.0037	0.1212	0.1728
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.1651	0.2352
Mycobacterium tuberculosis	Probable lipase LipD	0.0037	0.1228	0.0726
Brugia malayi	beta-lactamase	0.0037	0.1228	0.1161
Onchocerca volvulus		0.0032	0.101	0.2161
Echinococcus granulosus	survival motor neuron protein 1	0.0246	1	1
Leishmania major	DNA polymerase eta, putative	0.0021	0.0569	0.092
Leishmania major	alpha glucosidase II subunit, putative	0.0037	0.1212	0.2731
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.1228	0.175

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	= 3.22 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	= 3.22 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.332 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.332 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.767 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.767 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0.01408	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL528926
Search by Novartis-GNF Malaria Box

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 604399