TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 381.323 | Formula: C17H18Cl2N4S
H donors: 1 H acceptors: 1 LogP: 4.19 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccnc(c1)NC(=S)N1CCN(CC1)c1cccc(c1Cl)Cl
InChi: 1S/C17H18Cl2N4S/c1-12-5-6-20-15(11-12)21-17(24)23-9-7-22(8-10-23)14-4-2-3-13(18)16(14)19/h2-6,11H,7-10H2,1H3,(H,20,21,24)
InChiKey: DCDKZJBLVTVJFM-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

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		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
Schistosoma japonicum	expressed protein	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
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	Get druggable targets OG5_129301	All targets in OG5_129301
Echinococcus granulosus	L aminoadipate semialdehyde	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
Cryptosporidium parvum	phosphopantetheinyl transferase	Get druggable targets OG5_129301	All targets in OG5_129301
Cryptosporidium hominis	proteinx0005	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Candida albicans	aminoadipate-semialdehyde dehydrogenase small subunit	4'-phosphopantetheinyl transferase ffp	224 aa	183 aa	27.3 %
Onchocerca volvulus		4'-phosphopantetheinyl transferase ffp	224 aa	186 aa	26.3 %
Trichomonas vaginalis	conserved hypothetical protein	4'-phosphopantetheinyl transferase ffp	224 aa	197 aa	22.3 %
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.338	0.338
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.338	0.3963
Mycobacterium tuberculosis	holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie	0.0028	0.1873	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0177	0.0208
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.2503	0.2934
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.001	0.0177	0.0177
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0177	0.0208
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.001	0.0177	0.0208
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0177	0.0208
Schistosoma mansoni	aminoadipate-semialdehyde dehydrogenase	0.01	0.8529	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.375	0.375
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.001	0.0177	0.0177
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.001	0.0177	0.0208
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0177	0.0208
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.001	0.0177	0.0177
Echinococcus granulosus	GPCR family 2	0.0015	0.0687	0.0805
Leishmania major	phosphopantetheinyl transferase-like protein	0.0028	0.1873	0.5
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0687	0.0805
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.2503	0.2934
Entamoeba histolytica	hypothetical protein	0.0035	0.2503	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.001	0.0177	0.0177
Echinococcus granulosus	FTZ F1 alpha	0.001	0.0177	0.0208
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.338	0.3963
Loa Loa (eye worm)	hypothetical protein	0.01	0.8529	0.8529
Toxoplasma gondii	4'-phosphopantetheinyl transferase domain-containing protein	0.0028	0.1873	0.5
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0177	0.0208
Schistosoma mansoni	hypothetical protein	0.0033	0.2332	0.2734
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.375	0.375
Treponema pallidum	4'-phosphopantetheinyl transferase	0.0028	0.1873	0.5
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0177	0.0208
Entamoeba histolytica	hypothetical protein	0.0035	0.2503	1
Plasmodium falciparum	holo-[acyl-carrier-protein] synthase, putative	0.0028	0.1873	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.001	0.0177	0.0208
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0687	0.0805
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0687	0.0687
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.001	0.0177	0.0177
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.338	0.3963
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.001	0.0177	0.0177
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0687	0.0805
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.001	0.0177	0.0177
Echinococcus granulosus	ecdysone induced protein 78C	0.001	0.0177	0.0208
Loa Loa (eye worm)	steroid hormone receptor	0.001	0.0177	0.0177
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.2332	0.2332
Echinococcus multilocularis	FTZ F1 alpha	0.001	0.0177	0.0208
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.001	0.0177	0.0177
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.338	0.3963
Entamoeba histolytica	hypothetical protein	0.0035	0.2503	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.375	0.375
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0177	0.0177
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.338	0.3963
Echinococcus multilocularis	ecdysone induced protein 78C	0.001	0.0177	0.0208
Onchocerca volvulus		0.01	0.8529	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0687	0.0805
Brugia malayi	hypothetical protein	0.0035	0.2503	0.2503
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.2503	0.2934
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0687	0.0687
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0687	0.0687
Brugia malayi	ecdysteroid receptor	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.001	0.0177	0.0177
Echinococcus granulosus	L aminoadipate semialdehyde	0.01	0.8529	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.001	0.0177	0.0208
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.0805
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.338	0.338
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	1	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0687	0.0687
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.001	0.0177	0.0208
Toxoplasma gondii	4'-phosphopantetheinyl transferase superfamily protein	0.0028	0.1873	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Schistosoma mansoni	coup transcription factor	0.001	0.0177	0.0208
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.0805
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0177	0.0208
Chlamydia trachomatis	holo [acyl-carrier protein] synthase	0.0028	0.1873	0.5
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0177	0.0208
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.0805
Trypanosoma brucei	hypothetical protein, conserved	0.0028	0.1873	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.338	0.3963
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0687	0.0805
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Brugia malayi	photoreceptor-specific nuclear receptor	0.001	0.0177	0.0177
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	1	1
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0177	0.0208
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.001	0.0177	0.0208
Brugia malayi	nuclear receptor NHR-88	0.001	0.0177	0.0177
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.338	0.3963
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0033	0.2332	0.2332
Brugia malayi	nuclear hormone receptor	0.001	0.0177	0.0177
Wolbachia endosymbiont of Brugia malayi	4'-phosphopantetheinyl transferase	0.0028	0.1873	0.5
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0177	0.0208
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0177	0.0208
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0177	0.0208
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.001	0.0177	0.0208
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0177	0.0208
Schistosoma mansoni	hypothetical protein	0.0015	0.0687	0.0805
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0177	0.0208
Schistosoma mansoni	hypothetical protein	0.0035	0.2503	0.2934
Brugia malayi	Steroid receptor seven-up type 2	0.001	0.0177	0.0177
Brugia malayi	aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase	0.01	0.8529	0.8529
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.001	0.0177	0.0208
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.001	0.0177	0.0177
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.001	0.0177	0.0208
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Mycobacterium leprae	conserved hypothetical protein	0.0028	0.1873	0.5
Loa Loa (eye worm)	hypothetical protein	0.001	0.0177	0.0177
Entamoeba histolytica	hypothetical protein	0.0035	0.2503	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.001	0.0177	0.0177
Mycobacterium ulcerans	phosphopantetheinyl transferase, PptII	0.0028	0.1873	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.001	0.0177	0.0177
Echinococcus multilocularis	thyroid hormone receptor alpha	0.001	0.0177	0.0208
Brugia malayi	steroid hormone receptor	0.001	0.0177	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.001	0.0177	0.0177
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.001	0.0177	0.0177
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.001	0.0177	0.0208
Plasmodium vivax	holo-[acyl-carrier-protein] synthase, putative	0.0028	0.1873	0.5
Brugia malayi	Nuclear hormone receptor-like 1	0.001	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0049	0.375	0.375
Mycobacterium ulcerans	4'-phosphopantetheinyl transferase	0.0028	0.1873	0.5
Echinococcus multilocularis	L aminoadipate semialdehyde	0.01	0.8529	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.001	0.0177	0.0208

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)	30.4016 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: CHEMBL2131509

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 1712316