TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 311.335 | Formula: C12H14FN5O2S
H donors: 3 H acceptors: 2 LogP: 1.41 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: ONC(=S)N/N=C/1\C(=O)N(c2c1cc(F)cc2)CN(C)C
InChi: 1S/C12H14FN5O2S/c1-17(2)6-18-9-4-3-7(13)5-8(9)10(11(18)19)14-15-12(21)16-20/h3-5,20H,6H2,1-2H3,(H2,15,16,21)/b14-10-
InChiKey: BJEJVKNAUMLZDA-UVTDQMKNSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	T-complex protein 1, beta subunit, putative	0.0023	0.0147	0.054
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.038	0.0922
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.023	0.0796
Echinococcus multilocularis	chaperonin containing TCP1, subunit 2 (beta)	0.0023	0.0147	0.0147
Leishmania major	putative pyruvate/indole-pyruvate carboxylase, putative	0.0253	0.2724	1
Schistosoma mansoni	hypothetical protein	0.0167	0.1759	0.4265
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.038	0.1316
Plasmodium falciparum	T-complex protein 1 subunit beta	0.0023	0.0147	0.0328
Mycobacterium ulcerans	pyruvate or indole-3-pyruvate decarboxylase Pdc	0.0253	0.2724	0.5621
Loa Loa (eye worm)	hypothetical protein	0.0174	0.1839	0.6366
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0064	0.0607	1
Mycobacterium ulcerans	hypothetical protein	0.0143	0.1489	0.3072
Mycobacterium tuberculosis	Probable acetolactate synthase IlvG (acetohydroxy-acid synthase)(ALS)	0.0443	0.4846	1
Mycobacterium tuberculosis	Probable oxalyl-CoA decarboxylase OxcA	0.0443	0.4846	1
Mycobacterium ulcerans	acetolactate synthase	0.0253	0.2724	0.5621
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0064	0.0607	1
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0023	0.0147	0.0357
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.006	0.006
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.006	0.0402
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.023	0.0475
Echinococcus granulosus	neuropeptide receptor A26	0.0903	1	1
Brugia malayi	T-complex protein 1, beta subunit	0.0023	0.0147	0.0304
Mycobacterium ulcerans	2-succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate synthase	0.0079	0.0767	0.1583
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.006	0.4065
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.006	0.022
Treponema pallidum	pyruvate oxidoreductase	0.0064	0.0607	0.5
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.006	0.0402
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0097	0.0976	0.2013
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.038	0.038
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.038	0.0922
Echinococcus multilocularis	neuropeptide receptor A26	0.0903	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.063	0.1301
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0143	0.1489	1
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0023	0.0147	0.0357
Schistosoma mansoni	hypothetical protein	0.0167	0.1759	0.4265
Mycobacterium leprae	Probable Acetolactate synthase IlvG (Acetohydroxy-acid synthase)(ALS)	0.0443	0.4846	1
Trypanosoma cruzi	T-complex protein 1, beta subunit, putative	0.0023	0.0147	0.0988
Mycobacterium tuberculosis	Acetolactate synthase (large subunit) IlvB1 (acetohydroxy-acid synthase)	0.0189	0.2007	0.4142
Mycobacterium leprae	PROBABLE ACETOLACTATE SYNTHASE (LARGE SUBUNIT) ILVB (ACETOHYDROXY-ACID SYNTHASE)	0.0443	0.4846	1
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.006	0.0402
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.038	0.0785
Brugia malayi	isocitrate dehydrogenase	0.0016	0.006	0.0123
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0097	0.0976	0.2013
Leishmania major	phosphonopyruvate decarboxylase-like protein	0.0143	0.1489	0.5465
Schistosoma mansoni	acetolactate synthase	0.0378	0.4124	1
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.006	0.006
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.038	0.038
Mycobacterium tuberculosis	Probable oxidoreductase (beta subunit)	0.0064	0.0607	0.1252
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.006	0.006
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.038	0.038
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.023	0.023
Schistosoma mansoni	hypothetical protein	0.0031	0.023	0.0558
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.006	0.006
Loa Loa (eye worm)	thiamine pyrophosphate enzyme	0.0254	0.2729	0.9445
Loa Loa (eye worm)	cytochrome P450 family protein	0.0047	0.0413	0.143
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.006	0.0207
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.006	0.006
Giardia lamblia	Pyruvate-flavodoxin oxidoreductase	0.0064	0.0607	1
Echinococcus granulosus	geminin	0.0167	0.1759	0.1759
Echinococcus granulosus	GPCR family 2	0.0031	0.023	0.023
Echinococcus granulosus	chaperonin containing TCP1 subunit 2 beta	0.0023	0.0147	0.0147
Trypanosoma cruzi	phosphonopyruvate decarboxylase, putative	0.0143	0.1489	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0097	0.0976	0.3377
Schistosoma mansoni	hypothetical protein	0.0031	0.023	0.0558
Loa Loa (eye worm)	hypothetical protein	0.0097	0.0976	0.3377
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0064	0.0607	1
Loa Loa (eye worm)	T-complex protein 1	0.0023	0.0147	0.0509
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0064	0.0607	1
Schistosoma mansoni	acetolactate synthase	0.0378	0.4124	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0253	0.2724	1
Brugia malayi	T-complex protein 1, beta subunit	0.0023	0.0147	0.0304
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0064	0.0607	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.023	0.0796
Echinococcus multilocularis	GPCR, family 2	0.0031	0.023	0.023
Schistosoma mansoni	hypothetical protein	0.0031	0.023	0.0558
Mycobacterium ulcerans	acetolactate synthase large subunit IlvB	0.0253	0.2724	0.5621
Brugia malayi	Thiamine pyrophosphate enzyme, central domain containing protein	0.0443	0.4846	1
Brugia malayi	N-terminal motif family protein	0.0174	0.1839	0.3795
Echinococcus multilocularis	geminin	0.0167	0.1759	0.1759
Schistosoma mansoni	hypothetical protein	0.0067	0.063	0.1529
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.023	0.023
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.006	0.0145
Echinococcus multilocularis	neuropeptide s receptor	0.0903	1	1
Brugia malayi	Cytochrome P450 family protein	0.0047	0.0413	0.0852
Mycobacterium ulcerans	2-oxoglutarate ferredoxin oxidoreductase subunit beta	0.0064	0.0607	0.1252
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0143	0.1489	1
Toxoplasma gondii	t-complex protein beta subunit	0.0023	0.0147	1
Mycobacterium ulcerans	acetolactate synthase 1 catalytic subunit	0.0443	0.4846	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0174	0.1839	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.023	0.023
Plasmodium vivax	T-complex protein 1 subunit beta, putative	0.0023	0.0147	0.0328
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.006	0.0123
Trypanosoma brucei	phosphonopyruvate decarboxylase-like protein, putative	0.0143	0.1489	1
Entamoeba histolytica	pyruvate:ferredoxin oxidoreductase	0.0064	0.0607	1
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.023	0.0475
Mycobacterium ulcerans	putative oxalyl-CoA decarboxylase	0.0443	0.4846	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0067	0.063	0.2182
Mycobacterium ulcerans	hypothetical protein	0.0443	0.4846	1
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0.006	0.0123
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.023	0.023
Trypanosoma brucei	T-complex protein 1, beta subunit, putative	0.0023	0.0147	0.0988
Plasmodium falciparum	acyl-CoA synthetase	0.0253	0.2724	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.006	0.0402
Schistosoma mansoni	chaperonin containing t-complex protein 1 beta subunit tcpb	0.0023	0.0147	0.0357
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.038	0.038
Schistosoma mansoni	hypothetical protein	0.0031	0.023	0.0558
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.006	0.4065
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.038	0.0922
Trichomonas vaginalis	pyruvate-flavodoxin oxidoreductase, putative	0.0064	0.0607	1
Mycobacterium leprae	PROBABLE BIFUNCTIONAL MENAQUINONE BIOSYNTHESIS PROTEIN MEND : 2-SUCCINYL-6-HYDROXY-2,4-CYCLOHEXADIENE-1-CARBOXYLATE SYNTHASE (SH	0.0079	0.0767	0.1583
Loa Loa (eye worm)	ILVBL protein	0.0268	0.2889	1

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (ADMET)	= 599.15 uM	Cytotoxicity against human MT4 cells after 5 days by spectrophotometry	ChEMBL.	21093117
MIC (functional)	= 10.05 uM	Antimycobacterial activity against Mycobacterium tuberculosis H37Ra by agar dilution method	ChEMBL.	21093117

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: CHEMBL1651572

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 1494009