TDR Targets

Basic information

Technical information

TDR Targets ID: 1877612
Name: SMR000136910
MW: 281.349 | Formula: C13H16FN3OS
H donors: 1 H acceptors: 1 LogP: 1.76 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(CN1CCSCC1)N/N=C/c1ccccc1F
InChi: 1S/C13H16FN3OS/c14-12-4-2-1-3-11(12)9-15-16-13(18)10-17-5-7-19-8-6-17/h1-4,9H,5-8,10H2,(H,16,18)/b15-9+
InChiKey: ZMHBDZRAWDTXGC-OQLLNIDSSA-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

MLS000531967
N'-(2-fluorobenzylidene)-2-(4-thiomorpholinyl)acetohydrazide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lysine (K)-specific demethylase 4A	Starlite/ChEMBL	No references
Homo sapiens	aldehyde dehydrogenase 1 family, member A1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Aldehyde dehydrogenase X, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	Probable JmjC domain-containing histone demethylation protein 3B, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Neospora caninum	hypothetical protein	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	JmjC domain-containing histone demethylation protein 3C, putative	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Leishmania braziliensis	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Candida albicans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	jumonji domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	Aldehyde dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	Transcription factor JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917
Brugia malayi	jmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	Retinal dehydrogenase 1, putative	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania mexicana	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Plasmodium yoelii	hypothetical protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma mansoni	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Toxoplasma gondii	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	Mitochondrial aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Mycobacterium ulcerans	aldehyde dehydrogenase	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Loa Loa (eye worm)	jmjC domain-containing protein	Get druggable targets OG5_127917	All targets in OG5_127917
Schistosoma japonicum	ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative	Get druggable targets OG5_126638	All targets in OG5_126638
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	Get druggable targets OG5_126638	All targets in OG5_126638
Candida albicans	one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp	Get druggable targets OG5_127917	All targets in OG5_127917
Leishmania donovani	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania infantum	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	Get druggable targets OG5_126638	All targets in OG5_126638
Schistosoma japonicum	expressed protein	Get druggable targets OG5_127917	All targets in OG5_127917

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1	aldehyde dehydrogenase 1 family, member A1	501 aa	456 aa	33.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0102	0.2524	0.2378
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0053	0.0192	0.0192
Echinococcus granulosus	tissue type plasminogen activator	0.026	1	1
Echinococcus multilocularis	enteropeptidase	0.0053	0.0192	0.0192
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1155	1
Onchocerca volvulus		0.0057	0.0388	0.02
Brugia malayi	jmjC domain containing protein	0.0115	0.3148	0.3013
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0388	0.02
Echinococcus multilocularis	glycoprotein Antigen 5	0.0053	0.0192	0.0192
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.026	1	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.026	1	0.5
Onchocerca volvulus		0.0057	0.0388	0.02
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1155	1
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0053	0.0192	0.0192
Echinococcus granulosus	enteropeptidase	0.0053	0.0192	0.0192
Schistosoma mansoni	hypothetical protein	0.026	1	1
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Echinococcus granulosus	Mastin	0.0053	0.0192	0.0192
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0388	0.02
Toxoplasma gondii	aldehyde dehydrogenase	0.0073	0.1155	0.0798
Brugia malayi	Kringle domain containing protein	0.026	1	1
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0388	0.02
Echinococcus multilocularis	tissue type plasminogen activator	0.026	1	1
Toxoplasma gondii	kringle domain-containing protein	0.026	1	1
Echinococcus granulosus	transmembrane protease serine 3	0.0053	0.0192	0.0192
Loa Loa (eye worm)	DOMON domain-containing protein	0.0102	0.2524	0.2378
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Onchocerca volvulus		0.0057	0.0388	0.02
Plasmodium falciparum	cysteine repeat modular protein 1	0.026	1	0.5
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0053	0.0192	0.0192
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0091	0.1979	0.1822
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0072	0.1096	0.0922
Brugia malayi	Muscle positioning protein 4	0.0112	0.3002	0.2864
Brugia malayi	SEA domain containing protein	0.0102	0.2524	0.2378
Onchocerca volvulus		0.0057	0.0388	0.02
Onchocerca volvulus		0.0057	0.0388	0.02
Onchocerca volvulus		0.0057	0.0388	0.02
Onchocerca volvulus		0.0102	0.2524	0.2378
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0115	0.3148	0.3148
Onchocerca volvulus		0.0102	0.2524	0.2378
Onchocerca volvulus		0.0057	0.0388	0.02
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0388	0.02
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1155	0.0982
Onchocerca volvulus		0.0102	0.2524	0.2378
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0388	0.02
Loa Loa (eye worm)	hypothetical protein	0.006	0.0539	0.0354
Schistosoma mansoni	jumonji domain containing protein	0.0092	0.2023	0.1866
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0388	0.02
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0073	0.1155	0.1155
Loa Loa (eye worm)	TK/ROR protein kinase	0.026	1	1
Onchocerca volvulus		0.0102	0.2524	0.2378
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0388	0.02
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0115	0.3148	0.3148
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0388	0.02
Echinococcus multilocularis	transmembrane protease serine 3	0.0053	0.0192	0.0192
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0073	0.1155	1
Echinococcus multilocularis	Mastin	0.0053	0.0192	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0112	0.3002	0.2864
Loa Loa (eye worm)	hypothetical protein	0.026	1	1
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0712	0.053
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0388	0.02
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0073	0.1155	0.1155
Loa Loa (eye worm)	PAN domain-containing protein	0.0057	0.0388	0.02
Loa Loa (eye worm)	hypothetical protein	0.0102	0.2524	0.2378
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0073	0.1155	0.5
Onchocerca volvulus		0.0112	0.3002	0.2864
Onchocerca volvulus		0.026	1	1
Onchocerca volvulus		0.0057	0.0388	0.02
Echinococcus granulosus	glycoprotein Antigen 5	0.0053	0.0192	0.0192
Onchocerca volvulus		0.0057	0.0388	0.02
Schistosoma mansoni	aldehyde dehydrogenase	0.0073	0.1155	0.0982
Onchocerca volvulus		0.0057	0.0388	0.02
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0388	0.02
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0388	0.02
Onchocerca volvulus		0.0057	0.0388	0.02
Brugia malayi	PAN domain containing protein	0.0057	0.0388	0.02
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0053	0.0192	0.0192
Loa Loa (eye worm)	jmjC domain-containing protein	0.0073	0.1125	0.0951
Leishmania major	hypothetical protein, conserved	0.026	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 19.9526 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	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: CHEMBL3207662

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1877612