TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 505.547 | Formula: C28H19N5O3S
H donors: 0 H acceptors: 3 LogP: 6.57 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: O=C(N1C(=S)N(/C(=N/c2ccccc2)/C/1=N\c1ccccc1)c1ccc(cc1)[N+](=O)[O-])c1ccccc1
InChi: 1S/C28H19N5O3S/c34-27(20-10-4-1-5-11-20)32-26(30-22-14-8-3-9-15-22)25(29-21-12-6-2-7-13-21)31(28(32)37)23-16-18-24(19-17-23)33(35)36/h1-19H/b29-25+,30-26+
InChiKey: FDTUXDSHYPJUHS-XDHTVYJESA-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
Echinococcus granulosus	smad	0.0009	0.0016	0.0024
Schistosoma mansoni	hypothetical protein	0.0018	0.0058	0.0058
Brugia malayi	F/Y-rich N-terminus family protein	0.0012	0.0025	0.0166
Schistosoma mansoni	Smad4	0.0009	0.0016	0.0016
Schistosoma mansoni	smad	0.0009	0.0016	0.0016
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0058	0.0458
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0007	0.5
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0093	1
Mycobacterium tuberculosis	Peptide synthetase MbtF (peptide synthase)	0.0008	0.0007	0.0546
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0093	0.0774
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0007	0.0000036394
Schistosoma mansoni	cpg binding protein	0.0034	0.0129	0.0129
Onchocerca volvulus		0.0034	0.0129	0.0962
Echinococcus granulosus	GPCR family 2	0.0018	0.0058	0.0136
Onchocerca volvulus		0.0277	0.1273	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0012	0.0026	0.0051
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0007	0.0000036394
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0058	0.0458
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0138	0.0351
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0016	0.0081
Echinococcus granulosus	dnaJ subfamily B	0.0478	0.2212	0.5888
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.001	0.0017	0.0017
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0062	0.6617
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0062	0.5
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.2137	1	1
Onchocerca volvulus		0.0026	0.0093	0.0677
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0138	0.0138
Mycobacterium tuberculosis	P-hydroxybenzoyl-AMP ligase FadD22	0.0008	0.0007	0.0546
Echinococcus multilocularis	microtubule associated protein 2	0.0806	0.3752	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0007	0.0000036394
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.0007	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0062	0.0497
Schistosoma mansoni	cpg binding protein	0.0035	0.0138	0.0138
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.001	0.0017	0.0025
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0093	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0093	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0093	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0158	0.1363
Schistosoma mansoni	cpg binding protein	0.0035	0.0138	0.0138
Schistosoma mansoni	microtubule-associated protein tau	0.0806	0.3752	0.3752
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0016	0.0016
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0093	0.0774
Toxoplasma gondii	preprocathepsin c precursor, putative	0.2137	1	1
Echinococcus multilocularis	geminin	0.0185	0.0839	0.2221
Echinococcus multilocularis	Smad4	0.0009	0.0016	0.0024
Echinococcus granulosus	cpg binding protein	0.0035	0.0138	0.0349
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0017	0.0025
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0093	1
Schistosoma mansoni	hypothetical protein	0.004	0.0158	0.0158
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0058	0.0458
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0093	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0057	0.6071
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0057	0.6071
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0007	0.0546
Brugia malayi	MH2 domain containing protein	0.0009	0.0016	0.0081
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Trypanosoma brucei	acetyl-CoA synthetase, putative	0.0008	0.0007	0.5
Trypanosoma cruzi	acetyl-CoA synthetase, putative	0.0008	0.0007	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0093	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0072	0.0311	0.0311
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0016	0.0024
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Schistosoma mansoni	hypothetical protein	0.0018	0.0058	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0062	0.0497
Mycobacterium tuberculosis	Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0007	0.0546
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0062	0.0055
Mycobacterium tuberculosis	Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0007	0.0546
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.0129	0.0326
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0138	0.0351
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0245	0.2143
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0811	0.3777	0.3772
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0058	0.0136
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0093	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0093	0.0774
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0138	0.1185
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0158	0.1363
Echinococcus granulosus	microtubule associated protein 2	0.0806	0.3752	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0093	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0016	0.0081
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0245	0.2143
Toxoplasma gondii	cathepsin CPC1	0.2137	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0245	0.2143
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0008	0.0007	0.0546
Mycobacterium tuberculosis	Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase	0.0008	0.0007	0.0546
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0057	0.6071
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0062	0.0497
Echinococcus granulosus	mixed lineage leukemia protein mll	0.001	0.0017	0.0025
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0093	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.2137	1	1
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0062	0.0055
Onchocerca volvulus		0.0036	0.0138	0.1038
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1326	0.6195	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.0626	0.5581
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0138	0.0351
Brugia malayi	MH1 domain containing protein	0.0009	0.0016	0.0081
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0016	0.0016
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0093	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0057	0.6071
Trichomonas vaginalis	set domain proteins, putative	0.0277	0.1273	0.2045
Schistosoma mansoni	hypothetical protein	0.0018	0.0058	0.0058
Schistosoma mansoni	hypothetical protein	0.0018	0.0058	0.0058
Echinococcus granulosus	geminin	0.0185	0.0839	0.2221
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0093	0.0774
Loa Loa (eye worm)	Smad1	0.0009	0.0016	0.0081
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0058	0.0458
Schistosoma mansoni	hypothetical protein	0.0185	0.0839	0.0839
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0012	0.0026	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0245	0.2143
Schistosoma mansoni	hypothetical protein	0.0185	0.0839	0.0839
Brugia malayi	MH2 domain containing protein	0.0009	0.0016	0.0081
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0058	0.0136
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0017	0.0025
Echinococcus multilocularis	smad	0.0009	0.0016	0.0024
Brugia malayi	CXXC zinc finger family protein	0.0034	0.0129	0.1098
Mycobacterium tuberculosis	Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase)	0.0008	0.0007	0.0546
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0007	0.0000036394
Trichomonas vaginalis	helicase, putative	0.0008	0.0007	0.0000036394
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.2137	1	1
Brugia malayi	Pre-SET motif family protein	0.0036	0.0138	0.1185
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0016	0.0024
Toxoplasma gondii	cathepsin CPC2	0.0811	0.3777	0.3772
Brugia malayi	MH1 domain containing protein	0.0009	0.0016	0.0081
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0016	0.0016
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0093	1
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0016	0.0024
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.2137	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0138	0.0138
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.2137	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0093	0.0774
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0016	0.0016
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0007	0.0000036394
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0138	0.0138
Echinococcus granulosus	Smad4	0.0009	0.0016	0.0024
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0062	0.0497
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0058	0.0136
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Brugia malayi	Pre-SET motif family protein	0.0244	0.1115	1
Plasmodium vivax	SET domain protein, putative	0.0036	0.0138	0.0131
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0008	0.0007	0.0546
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0065	0.0276	0.0269
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0138	0.0131
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0058	0.0136
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0007	0.0000036394
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0811	0.3777	0.3772
Echinococcus multilocularis	dnaJ subfamily B	0.0478	0.2212	0.5888
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0062	0.0497
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0034	0.0129	0.1098
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0007	0.0000036394
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0062	0.6421
Echinococcus multilocularis	cpg binding protein	0.0035	0.0138	0.0349
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0093	1
Trypanosoma cruzi	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0007	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0016	0.0024
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0138	0.0138
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0093	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.0626	0.5581
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0093	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.0093	1
Brugia malayi	MH2 domain containing protein	0.0139	0.0626	0.5581
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0058	0.0136
Schistosoma mansoni	acetyl-CoA synthetase	0.0008	0.0007	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0093	0.0774
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0093	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0244	0.1115	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0007	0.0000036394
Brugia malayi	Smad1	0.0009	0.0016	0.0081
Trypanosoma brucei	long-chain-fatty-acid-CoA ligase, putative	0.0008	0.0007	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0007	0.0000036394
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0093	1
Mycobacterium tuberculosis	Peptide synthetase MbtE (peptide synthase)	0.0008	0.0007	0.0546
Loa Loa (eye worm)	histone methyltransferase	0.0012	0.0026	0.0172
Mycobacterium tuberculosis	Probable peptide synthetase Nrp (peptide synthase)	0.0008	0.0007	0.0546
Schistosoma mansoni	hypothetical protein	0.0478	0.2212	0.2212

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.284	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.278	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference

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: CHEMBL1996356

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 1627691