TDR Targets

Basic information

Technical information

TDR Targets ID: 1424405
Name: MLS000568881
MW: 351.425 | Formula: C18H17N5OS
H donors: 2 H acceptors: 4 LogP: 3.38 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: OCCNc1nc2c(n1c1ncnc3c1c1CCCc1s3)cccc2
InChi: 1S/C18H17N5OS/c24-9-8-19-18-22-12-5-1-2-6-13(12)23(18)16-15-11-4-3-7-14(11)25-17(15)21-10-20-16/h1-2,5-6,10,24H,3-4,7-9H2,(H,19,22)
InChiKey: MNQRKMCBRUEKMB-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

SMR000154821
T5604772

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Bacillus subtilis	4'-phosphopantetheinyl transferase ffp	Starlite/ChEMBL	No references
Homo sapiens	huntingtin	Starlite/ChEMBL	No references
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	expressed protein	Get druggable targets OG5_129301	All targets in OG5_129301
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129301	All targets in OG5_129301
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Cryptosporidium hominis	proteinx0005	Get druggable targets OG5_129301	All targets in OG5_129301
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	Get druggable targets OG5_129301	All targets in OG5_129301
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma japonicum	ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative	Get druggable targets OG5_129301	All targets in OG5_129301
Onchocerca volvulus		Get druggable targets OG5_129301	All targets in OG5_129301
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Cryptosporidium parvum	phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Onchocerca volvulus		4'-phosphopantetheinyl transferase ffp	224 aa	186 aa	26.3 %
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %
Entamoeba histolytica	hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	198 aa	28.3 %
Trichomonas vaginalis	conserved hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	197 aa	22.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	GPCR family 2	0.0033	0.0572	0.0027
Schistosoma mansoni	hypothetical protein	0.0035	0.0644	0.0242
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0028	0.0402	0.5
Brugia malayi	intermediate filament protein	0.0033	0.0563	0.0646
Loa Loa (eye worm)	hypothetical protein	0.0071	0.199	0.2285
Brugia malayi	Latrophilin receptor protein 2	0.0033	0.0572	0.0657
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.0563	0.0646
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0693	0.0384
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.0563	0.0646
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0033	0.0572	0.0657
Brugia malayi	hypothetical protein	0.0035	0.0644	0.074
Loa Loa (eye worm)	hypothetical protein	0.0148	0.4858	0.558
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0035	0.0643	0.0238
Schistosoma mansoni	tar DNA-binding protein	0.0123	0.3935	1
Schistosoma mansoni	tar DNA-binding protein	0.0123	0.3935	1
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.01	0.3088	0.7489
Leishmania major	phosphopantetheinyl transferase-like protein	0.0028	0.0402	0.5
Schistosoma mansoni	hypothetical protein	0.0033	0.0572	0.0027
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0028	0.0402	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0123	0.3935	1
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0028	0.0402	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0071	0.199	0.2285
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0028	0.0402	0.5
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0572	0.0657
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0693	0.0384
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0644	0.0242
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0123	0.3935	0.4519
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0028	0.0402	0.5
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.01	0.3088	0.3547
Schistosoma mansoni	hypothetical protein	0.0033	0.0572	0.0027
Entamoeba histolytica	hypothetical protein	0.0035	0.0644	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0033	0.0572	0.0027
Schistosoma mansoni	tar DNA-binding protein	0.0123	0.3935	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0644	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0033	0.0572	0.0027
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0693	1
Brugia malayi	RNA binding protein	0.0123	0.3935	0.4519
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	0.5
Echinococcus multilocularis	L aminoadipate semialdehyde	0.01	0.3088	0.7489
Brugia malayi	RNA recognition motif domain containing protein	0.0123	0.3935	0.4519
Schistosoma mansoni	tar DNA-binding protein	0.0123	0.3935	1
Echinococcus granulosus	L aminoadipate semialdehyde	0.01	0.3088	0.7489
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0693	0.0795
Brugia malayi	Pre-SET motif family protein	0.0251	0.8707	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0104	0.3211	0.3688
Onchocerca volvulus		0.0036	0.0693	0.0137
Loa Loa (eye worm)	hypothetical protein	0.01	0.3088	0.3547
Brugia malayi	Pre-SET motif family protein	0.0036	0.0693	0.0795
Schistosoma mansoni	hypothetical protein	0.0033	0.0572	0.0027
Brugia malayi	TAR-binding protein	0.0123	0.3935	0.4519
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0104	0.3211	0.3688
Echinococcus multilocularis	GPCR, family 2	0.0033	0.0572	0.0027
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0036	0.0693	0.0384
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0033	0.0572	0.0027
Entamoeba histolytica	hypothetical protein	0.0035	0.0644	1
Schistosoma mansoni	hypothetical protein	0.0071	0.199	0.4231
Schistosoma mansoni	tar DNA-binding protein	0.0123	0.3935	1
Brugia malayi	hypothetical protein	0.0148	0.4858	0.558
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0033	0.0572	0.0657
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0693	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0563	0.0646
Trypanosoma brucei	hypothetical protein, conserved	0.0028	0.0402	0.5
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0644	0.0242
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0028	0.0402	0.5
Onchocerca volvulus	Huntingtin homolog	0.0148	0.4858	0.4552
Onchocerca volvulus		0.01	0.3088	0.2676
Schistosoma mansoni	hypothetical protein	0.0033	0.0572	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0104	0.3211	0.3688
Loa Loa (eye worm)	TAR-binding protein	0.0123	0.3935	0.4519
Plasmodium vivax	SET domain protein, putative	0.0036	0.0693	1
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.0563	0.0646
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0033	0.0572	0.0027
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0028	0.0402	0.5
Entamoeba histolytica	hypothetical protein	0.0035	0.0644	1
Echinococcus granulosus	tar DNA binding protein	0.0123	0.3935	1
Loa Loa (eye worm)	RNA binding protein	0.0123	0.3935	0.4519
Mycobacterium leprae	conserved hypothetical protein	0.0028	0.0402	0.5
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0541	0.0621
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0644	0.0242
Onchocerca volvulus	Huntingtin homolog	0.0148	0.4858	0.4552
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0036	0.0693	0.0384
Loa Loa (eye worm)	hypothetical protein	0.0148	0.4858	0.558
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0036	0.0693	0.0384
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0104	0.3211	0.3688
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0036	0.0693	0.0384
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8707	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 2.807 um	PUBCHEM_BIOASSAY: Concentration response confirmation assay for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2551 (Primary screen tested at 6 concentrations from 46 uM to 3 nM)]	ChEMBL.	No reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	6.5733 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 15.7851 um	PUBCHEM_BIOASSAY: Concentration response confirmation VP16 counterscreen for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) [Related pubchem assays: 2546 (Primary counterscreen tested in the VP16 cell line at 6 concentrations from 46 uM to 3 nM)]	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702]	ChEMBL.	No reference
Potency (functional)	29.0929 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1555516

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 1424405