TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.442 | Formula: C19H20F3N3S
H donors: 1 H acceptors: 1 LogP: 4.46 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccnc(c1)NC(=S)N1CCC(CC1)c1cccc(c1)C(F)(F)F
InChi: 1S/C19H20F3N3S/c1-13-5-8-23-17(11-13)24-18(26)25-9-6-14(7-10-25)15-3-2-4-16(12-15)19(20,21)22/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,23,24,26)
InChiKey: BKTYFEQCNXQKLS-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
Bacillus subtilis	4'-phosphopantetheinyl transferase ffp	Starlite/ChEMBL	No references
Homo sapiens	hydroxysteroid (17-beta) dehydrogenase 4	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	Get druggable targets OG5_129142	All targets in OG5_129142
Mycobacterium ulcerans	hypothetical protein	Get druggable targets OG5_129142	All targets in OG5_129142
Toxoplasma gondii	MaoC family domain-containing protein	Get druggable targets OG5_129142	All targets in OG5_129142
Mycobacterium ulcerans	dehydratase	Get druggable targets OG5_129142	All targets in OG5_129142
Candida albicans	similar to C.tropicalis HDE1 (P22414) peroxisomal trifunctional hydratase-dehydrogenase-epimerase important in fatty acid beta-o	Get druggable targets OG5_129142	All targets in OG5_129142
Mycobacterium tuberculosis	Probable 3-hydroxyacyl-thioester dehydratase HtdY	Get druggable targets OG5_129142	All targets in OG5_129142
Brugia malayi	maoC like domain containing protein	Get druggable targets OG5_129142	All targets in OG5_129142
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129142	All targets in OG5_129142
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	Get druggable targets OG5_129142	All targets in OG5_129142
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	Get druggable targets OG5_129301	All targets in OG5_129301
Schistosoma japonicum	ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative	Get druggable targets OG5_129301	All targets in OG5_129301
Loa Loa (eye worm)	short chain dehydrogenase/reductase family oxidoreductase	Get druggable targets OG5_129142	All targets in OG5_129142
Neospora caninum	peroxisomal multifunctional enzyme, putative	Get druggable targets OG5_129142	All targets in OG5_129142
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	Get druggable targets OG5_129142	All targets in OG5_129142
Schistosoma japonicum	expressed protein	Get druggable targets OG5_129301	All targets in OG5_129301
Cryptosporidium parvum	phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301
Toxoplasma gondii	sterol carrier protein-2 HAD-2SCP-2	Get druggable targets OG5_129142	All targets in OG5_129142
Cryptosporidium hominis	proteinx0005	Get druggable targets OG5_129301	All targets in OG5_129301
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129301	All targets in OG5_129301
Echinococcus multilocularis	L aminoadipate semialdehyde	Get druggable targets OG5_129301	All targets in OG5_129301
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	Get druggable targets OG5_129142	All targets in OG5_129142
Onchocerca volvulus		Get druggable targets OG5_129301	All targets in OG5_129301
Mycobacterium tuberculosis	Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase.	Get druggable targets OG5_129142	All targets in OG5_129142
Neospora caninum	peroxisomal multifunctional enzyme type 2, putative	Get druggable targets OG5_129142	All targets in OG5_129142

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 %
Entamoeba histolytica	hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	198 aa	28.3 %
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %
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
Brugia malayi	G protein-coupled receptor F59B2.13	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	ORL1-like opioid receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Onchocerca volvulus		0.01	1	1
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	G-protein coupled receptor	0.0049	0.2906	0.0311
Toxoplasma gondii	MaoC family domain-containing protein	0.0029	0.0087	0.0432
Brugia malayi	GnHR receptor homolog	0.0049	0.2906	0.0311
Mycobacterium ulcerans	dehydratase	0.0048	0.2678	1
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0028	0	0.5
Loa Loa (eye worm)	G-protein-linked acetylcholine receptor protein 2	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Mycobacterium tuberculosis	Probable 3-hydroxyacyl-thioester dehydratase HtdY	0.0048	0.2678	1
Mycobacterium leprae	conserved hypothetical protein	0.0028	0	0.5
Brugia malayi	G-protein-linked acetylcholine receptor protein 2, putative	0.0049	0.2906	0.0311
Brugia malayi	Serotonin receptor	0.0049	0.2906	0.0311
Brugia malayi	Dopamine receptor protein 1, putative (partial)	0.0049	0.2906	0.0311
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Mycobacterium ulcerans	hypothetical protein	0.0048	0.2678	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	G-protein coupled receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.01	1	1
Loa Loa (eye worm)	unidentified vitellogenin-linked transcript protein 6	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	neuropeptide F receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	5-hydroxytryptamine 2C receptor	0.0049	0.2906	0.0311
Brugia malayi	sulfakinin receptor protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	G-protein coupled receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	neuropeptide F receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	Dopamine receptor protein 2	0.0049	0.2906	0.0311
Brugia malayi	G protein-coupled receptor	0.0049	0.2906	0.0311
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0028	0	0.5
Brugia malayi	Dopamine receptor protein 1	0.0049	0.2906	0.0311
Brugia malayi	putative neuropeptide receptor	0.0049	0.2906	0.0311
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0028	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	TYRA-2 protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	neuropeptide F receptor	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	neuropeptide F receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	AKH receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Entamoeba histolytica	hypothetical protein	0.0028	0	0.5
Toxoplasma gondii	sterol carrier protein-2 HAD-2SCP-2	0.0043	0.2002	1
Brugia malayi	Dopamine receptor	0.0049	0.2906	0.0311
Brugia malayi	RE15519p	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Leishmania major	phosphopantetheinyl transferase-like protein	0.0028	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	follicle stimulating hormone receptor	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0028	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	G-protein coupled receptor	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	melatonin receptor type 1A	0.0049	0.2906	0.0311
Echinococcus granulosus	L aminoadipate semialdehyde	0.01	1	1
Brugia malayi	Serotonin receptor	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Echinococcus multilocularis	L aminoadipate semialdehyde	0.01	1	1
Brugia malayi	hypothetical protein	0.0049	0.2906	0.0311
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0028	0	0.5
Brugia malayi	larval opioid receptor	0.0049	0.2906	0.0311
Brugia malayi	Melatonin receptor type 1A	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Mycobacterium tuberculosis	Probable dehydrogenase. Possible 2-enoyl acyl-CoA hydratase.	0.0048	0.2678	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Loa Loa (eye worm)	gonadotropin-releasing hormone receptor 2	0.0049	0.2906	0.0311
Trypanosoma brucei	hypothetical protein, conserved	0.0028	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.2906	0.0311
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.01	1	1
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0049	0.2906	0.0311
Brugia malayi	putative neuropeptide receptor NPR1	0.0049	0.2906	0.0311
Brugia malayi	Unidentified vitellogenin-linked transcript protein 6, putative	0.0049	0.2906	0.0311
Brugia malayi	gonadotropin-releasing hormone receptor 2	0.0049	0.2906	0.0311
Brugia malayi	Tachykinin-like peptides receptor 99D	0.0049	0.2906	0.0311

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.5119 uM	PubChem BioAssay. Gel-Based Assay for Inhibitos of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase): Chemistry Optimization Follow up. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	9.6138 uM	PubChem BioAssay. Extended Characterization of HPGD Inhibitors: Counterscreen Against HSD17b4. (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: CHEMBL2142475

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 1703828