TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 370.452 | Formula: C16H14N6OS2
H donors: 3 H acceptors: 3 LogP: 2.92 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: C#CCSc1nc(NNC(=S)N)c(c(n1)c1cccc(c1)OC)C#N
InChi: 1S/C16H14N6OS2/c1-3-7-25-16-19-13(10-5-4-6-11(8-10)23-2)12(9-17)14(20-16)21-22-15(18)24/h1,4-6,8H,7H2,2H3,(H3,18,22,24)(H,19,20,21)
InChiKey: KBMRUYJRTUHXRP-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific demethylase 1A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_130448	All targets in OG5_130448
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130448	All targets in OG5_130448
Schistosoma japonicum	ko:K00540 amine oxidase (flavin containing) domain 2 [EC:1.-.-.-], putative	Get druggable targets OG5_130448	All targets in OG5_130448
Schistosoma mansoni	Lysine-specific histone demethylase 1	Get druggable targets OG5_130448	All targets in OG5_130448
Echinococcus granulosus	lysine specific histone demethylase 1A	Get druggable targets OG5_130448	All targets in OG5_130448
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130448	All targets in OG5_130448
Echinococcus multilocularis	lysine specific histone demethylase 1A	Get druggable targets OG5_130448	All targets in OG5_130448
Brugia malayi	SWIRM domain containing protein	Get druggable targets OG5_130448	All targets in OG5_130448
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_130448	All targets in OG5_130448
Schistosoma japonicum	Lysine-specific histone demethylase 1, putative	Get druggable targets OG5_130448	All targets in OG5_130448

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	glycine receptor subunit alpha 1	0.0029	0.1798	0.1986
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0029	0.1798	0.1986
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0029	0.1798	0.1986
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0029	0.1798	0.1986
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0029	0.1798	0.1986
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0029	0.1798	0.1986
Echinococcus granulosus	cyclins	0.002	0.0657	0.0725
Entamoeba histolytica	cyclin, putative	0.002	0.0657	0.1455
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0029	0.1798	0.1798
Trypanosoma cruzi	cyclin, putative	0.0049	0.4514	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0017	0.0167	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1757	0.1757
Echinococcus multilocularis	cyclins	0.002	0.0657	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Brugia malayi	amine oxidase, flavin-containing family protein	0.0024	0.111	0.111
Onchocerca volvulus		0.009	1	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	LGC-31 protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0029	0.1798	0.1986
Echinococcus multilocularis	cyclins	0.002	0.0657	0.0725
Leishmania major	cyclin	0.0049	0.4514	1
Plasmodium vivax	hypothetical protein, conserved	0.0017	0.0167	0.5
Schistosoma mansoni	amine oxidase	0.0017	0.0167	0.0184
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0083	0.9056	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0017	0.0167	0.5
Schistosoma mansoni	amine oxidase	0.0017	0.0167	0.0184
Schistosoma mansoni	nAChR subunit	0.0029	0.1798	0.1986
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0017	0.0167	0.0184
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0029	0.1798	0.1986
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Echinococcus multilocularis	cyclins	0.002	0.0657	0.0725
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0029	0.1798	0.1986
Echinococcus granulosus	cyclins	0.002	0.0657	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0083	0.9056	0.9056
Loa Loa (eye worm)	hypothetical protein	0.0083	0.9056	0.9056
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Brugia malayi	Cation transporter family protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0049	0.4514	0.4514
Echinococcus multilocularis	cyclins	0.002	0.0657	0.0725
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0029	0.1798	0.1798
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0049	0.4514	1
Loa Loa (eye worm)	cyclin domain-containing protein	0.002	0.0657	0.0657
Brugia malayi	Cation transporter family protein	0.0029	0.1798	0.1798
Schistosoma mansoni	cyclins	0.002	0.0657	0.0725
Trypanosoma brucei	mitotic cyclin 6	0.0049	0.4514	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0029	0.1798	0.1798
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0017	0.0167	0.5
Trichomonas vaginalis	cyclins, putative	0.0049	0.4514	1
Trichomonas vaginalis	cyclin A, putative	0.0049	0.4514	1
Plasmodium vivax	hypothetical protein, conserved	0.0017	0.0167	0.5
Echinococcus granulosus	cyclin b3	0.002	0.0657	0.0725
Trypanosoma cruzi	cyclin 6, putative	0.0049	0.4514	1
Onchocerca volvulus		0.0029	0.1798	0.1798
Brugia malayi	hypothetical protein	0.0017	0.0167	0.0167
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0029	0.1798	0.1798
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0029	0.1798	0.1986
Trichomonas vaginalis	cyclin B, putative	0.0049	0.4514	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0029	0.1798	0.1798
Echinococcus granulosus	glycine receptor subunit beta	0.0029	0.1798	0.1986
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0029	0.1798	0.1798
Trypanosoma cruzi	cyclin, putative	0.0049	0.4514	1
Echinococcus multilocularis	cyclins	0.002	0.0657	0.0725
Echinococcus granulosus	cyclins	0.002	0.0657	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0029	0.1798	0.1986
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Mycobacterium tuberculosis	Possible oxidoreductase	0.0017	0.0167	0.5
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0049	0.4514	1
Brugia malayi	excitatory GABA receptor EXP-1A	0.0029	0.1798	0.1798
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0017	0.0167	0.5
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0017	0.0167	0.5
Trichomonas vaginalis	cyclins, putative	0.0049	0.4514	1
Schistosoma mansoni	nAChR subunit	0.0029	0.1798	0.1986
Onchocerca volvulus		0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4514	0.4514
Echinococcus multilocularis	cyclins	0.002	0.0657	0.0725
Giardia lamblia	G2/mitotic-specific cyclin B	0.0049	0.4514	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0029	0.1798	0.1798
Toxoplasma gondii	histone lysine-specific demethylase	0.0017	0.0167	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0029	0.1798	0.1798
Echinococcus multilocularis	cyclin b3	0.002	0.0657	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0167	0.0167
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0029	0.1798	0.1986
Entamoeba histolytica	cyclin family protein	0.002	0.0657	0.1455
Echinococcus multilocularis	cyclin B	0.0049	0.4514	0.4985
Brugia malayi	Cation transporter family protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0029	0.1798	0.1798
Trichomonas vaginalis	cyclin B, putative	0.0049	0.4514	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0017	0.0167	0.0184
Echinococcus granulosus	cyclin B3 1	0.002	0.0657	0.0725
Schistosoma mansoni	cyclin B3	0.002	0.0657	0.0725
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0017	0.0167	0.5
Schistosoma mansoni	nAChR subunit	0.0029	0.1798	0.1986
Echinococcus multilocularis	cyclins	0.002	0.0657	0.0725
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0167	0.0167
Loa Loa (eye worm)	hypothetical protein	0.009	1	1
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0029	0.1798	0.1986
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0029	0.1798	0.1986
Schistosoma mansoni	nAChR subunit	0.0029	0.1798	0.1986
Echinococcus granulosus	glycine receptor subunit beta	0.0029	0.1798	0.1986
Trichomonas vaginalis	cyclins, putative	0.0049	0.4514	1
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.002	0.0657	0.0725
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0017	0.0167	0.5
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0029	0.1798	0.1986
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0017	0.0167	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0029	0.1798	0.1986
Onchocerca volvulus		0.0029	0.1798	0.1798
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0029	0.1798	0.1986
Mycobacterium ulcerans	oxidoreductase	0.0017	0.0167	0.5
Onchocerca volvulus		0.0029	0.1798	0.1798
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0029	0.1798	0.1986
Entamoeba histolytica	cyclin, putative	0.0049	0.4514	1
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0029	0.1798	0.1798
Mycobacterium ulcerans	monoamine oxidase	0.0017	0.0167	0.5
Schistosoma mansoni	nAChR subunit	0.0029	0.1798	0.1986
Echinococcus granulosus	cyclin B	0.0049	0.4514	0.4985
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0029	0.1798	0.1986
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0029	0.1798	0.1798
Schistosoma mansoni	nAChR subunit	0.0029	0.1798	0.1986
Trichomonas vaginalis	cyclins, putative	0.0049	0.4514	1
Echinococcus granulosus	cyclins	0.002	0.0657	0.0725
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0029	0.1798	0.1986
Onchocerca volvulus		0.0049	0.4514	0.4514
Echinococcus multilocularis	glycine receptor subunit beta	0.0029	0.1798	0.1986
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0017	0.0167	0.5
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0029	0.1798	0.1798
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0029	0.1798	0.1798
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0029	0.1798	0.1986
Echinococcus multilocularis	nAChR subunit	0.0029	0.1798	0.1986
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0029	0.1798	0.1986
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0029	0.1798	0.1798
Onchocerca volvulus		0.0029	0.1798	0.1798
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0049	0.4514	0.4514
Trichomonas vaginalis	cyclin B, putative	0.0049	0.4514	1
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0083	0.9056	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Trichomonas vaginalis	cyclins, putative	0.0034	0.2422	0.4577
Onchocerca volvulus	Putative nachr subunit	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Plasmodium falciparum	cyclin	0.002	0.0657	1
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0029	0.1798	0.1798
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0029	0.1798	0.1986
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Echinococcus granulosus	nAChR subunit	0.0029	0.1798	0.1986
Mycobacterium ulcerans	dehydrogenase	0.0017	0.0167	0.5
Trichomonas vaginalis	cyclin B, putative	0.0049	0.4514	1
Onchocerca volvulus		0.0029	0.1798	0.1798
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0029	0.1798	0.1798
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0029	0.1798	0.1986
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0029	0.1798	0.1798
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0017	0.0167	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4514	0.4514
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0029	0.1798	0.1986
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0029	0.1798	0.1798
Echinococcus multilocularis	glycine receptor subunit beta	0.0029	0.1798	0.1986
Schistosoma mansoni	cyclin B	0.0049	0.4514	0.4985
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0029	0.1798	0.1986
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.002	0.0657	0.0725
Echinococcus granulosus	cyclins	0.002	0.0657	0.0725
Echinococcus multilocularis	cyclin B3 1	0.002	0.0657	0.0725
Schistosoma mansoni	nAChR subunit	0.0029	0.1798	0.1986
Brugia malayi	Cyclin, N-terminal domain containing protein	0.002	0.0657	0.0657
Loa Loa (eye worm)	ACC-1 protein	0.0029	0.1798	0.1798
Entamoeba histolytica	cyclin family protein	0.002	0.0657	0.1455
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0083	0.9056	1
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0029	0.1798	0.1986
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	ACC-1 protein	0.0029	0.1798	0.1798
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0024	0.111	0.111
Echinococcus multilocularis		0.0017	0.0167	0.0184
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0029	0.1798	0.1798
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1798	0.1798

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2.61 uM	Inhibition of recombinant LSD1 (157 to 852) (unknown origin) transfected in Escherichia coli BL21(DE) by fluorescence assay	ChEMBL.	25610955

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: CHEMBL3415361

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1930634