TDR Targets

Basic information

Technical information

TDR Targets ID: 1384944
Name: MLS001007317
MW: 333.409 | Formula: C15H19N5O2S
H donors: 1 H acceptors: 3 LogP: 0.92 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1ccc(cc1)N1CCOCC1)CSc1nncn1C
InChi: 1S/C15H19N5O2S/c1-19-11-16-18-15(19)23-10-14(21)17-12-2-4-13(5-3-12)20-6-8-22-9-7-20/h2-5,11H,6-10H2,1H3,(H,17,21)
InChiKey: MXGHLGATFHPQRC-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

SMR000352556
ZINC00403753
JS-2205

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0472	0.5
Schistosoma mansoni	smad	0.001	0.0066	0.0066
Schistosoma mansoni	smad1 5 8 and	0.001	0.0066	0.0066
Onchocerca volvulus		0.0035	0.0365	0.7749
Schistosoma mansoni	smad1 5 8 and	0.001	0.0066	0.0066
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0472	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.3298	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0005	0.0007	0.0007
Leishmania major	hypothetical protein, conserved	0.0043	0.0472	0.5
Brugia malayi	beta-lactamase	0.0043	0.0472	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0472	0.0698
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0472	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0472	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.001	0.0066	0.0097
Brugia malayi	MH1 domain containing protein	0.001	0.0066	0.0097
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0472	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0051	0.0051
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0472	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.0472	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0051	0.0051
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0009	0.0051	0.0051
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0472	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0472	0.0472
Echinococcus granulosus	mothers against decapentaplegic 5	0.001	0.0066	0.0066
Onchocerca volvulus		0.0043	0.0472	1
Schistosoma mansoni	serine/threonine protein kinase	0.0564	0.6757	0.6757
Echinococcus multilocularis	smad	0.001	0.0066	0.0066
Echinococcus granulosus	TGF beta signal transducer SmadC	0.001	0.0066	0.0066
Brugia malayi	MH1 domain containing protein	0.001	0.0066	0.0097
Schistosoma mansoni	cpg binding protein	0.0037	0.0389	0.0389
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.0834	0.0834
Echinococcus granulosus	cpg binding protein	0.0037	0.0389	0.0389
Schistosoma mansoni	cpg binding protein	0.0037	0.0389	0.0389
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0472	0.5
Echinococcus multilocularis	mothers against decapentaplegic 5	0.001	0.0066	0.0066
Schistosoma mansoni	microtubule-associated protein tau	0.0833	1	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0076	0.0076
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.001	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0005	0.0013	0.0019
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0472	0.0698
Brugia malayi	F/Y-rich N-terminus family protein	0.0011	0.0075	0.0111
Brugia malayi	CXXC zinc finger family protein	0.0035	0.0365	0.0541
Echinococcus multilocularis	cpg binding protein	0.0037	0.0389	0.0389
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0472	0.0698
Echinococcus granulosus	Smad4	0.001	0.0066	0.0066
Echinococcus multilocularis	microtubule associated protein 2	0.0833	1	1
Schistosoma mansoni	cpg binding protein	0.0035	0.0365	0.0365
Loa Loa (eye worm)	MH1 domain-containing protein	0.001	0.0066	0.0097
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.0564	0.6757	1
Echinococcus granulosus	smad	0.001	0.0066	0.0066
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.0564	0.6757	0.6757
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.001	0.0066	0.0066
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1686	0.2496
Onchocerca volvulus		0.0043	0.0472	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0472	0.0472
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0472	0.0472
Brugia malayi	Smad1	0.001	0.0066	0.0097
Onchocerca volvulus		0.0043	0.0472	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0472	0.0698
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0472	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0472	0.0698
Brugia malayi	MH2 domain containing protein	0.001	0.0066	0.0097
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0472	0.0472
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0009	0.0051	0.0051
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0472	0.0698
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0472	1
Loa Loa (eye worm)	histone methyltransferase	0.0011	0.0076	0.0113
Schistosoma mansoni	Smad4	0.001	0.0066	0.0066
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0472	0.5
Loa Loa (eye worm)	Smad1	0.001	0.0066	0.0097
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.0564	0.6757	0.6757
Brugia malayi	beta-lactamase family protein	0.0043	0.0472	0.0698
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0472	0.5
Brugia malayi	MH2 domain containing protein	0.001	0.0066	0.0097
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0076	0.0076
Brugia malayi	MH1 domain containing protein	0.0005	0.0013	0.0019
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0472	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0472	1
Brugia malayi	MH1 domain containing protein	0.0005	0.0013	0.0019
Brugia malayi	beta-lactamase family protein	0.0043	0.0472	0.0698
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0051	0.0051
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0472	0.0698
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0472	0.0698
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.0365	0.0541
Loa Loa (eye worm)	nuclear factor I	0.0005	0.0013	0.0019
Echinococcus multilocularis	Smad4	0.001	0.0066	0.0066
Brugia malayi	MH2 domain containing protein	0.0144	0.1686	0.2496
Brugia malayi	map kinase activated protein kinase protein 2	0.0564	0.6757	1
Schistosoma mansoni	smad1 5 8 and	0.001	0.0066	0.0066
Trichomonas vaginalis	esterase, putative	0.0043	0.0472	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0472	0.0698
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0472	0.5
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.074	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1686	0.2496

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	= 7.9433 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	= 10 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
Potency (functional)	18.526 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1538645

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 1384944