TDR Targets

Basic information

Technical information

TDR Targets ID: 1358613
Name: N-(3,5-dichlorophenyl)-4-pyridin-2-ylpiperazi ne-1-carbothioamide
MW: 367.296 | Formula: C16H16Cl2N4S
H donors: 1 H acceptors: 1 LogP: 3.82 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Clc1cc(cc(c1)Cl)NC(=S)N1CCN(CC1)c1ccccn1
InChi: 1S/C16H16Cl2N4S/c17-12-9-13(18)11-14(10-12)20-16(23)22-7-5-21(6-8-22)15-3-1-2-4-19-15/h1-4,9-11H,5-8H2,(H,20,23)
InChiKey: UPFUXFUQASOFGD-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

N-(3,5-dichlorophenyl)-4-(2-pyridyl)piperazine-1-carbothioamide
N-(3,5-dichlorophenyl)-4-(2-pyridyl)-1-piperazinecarbothioamide
N-(3,5-dichlorophenyl)-4-pyridin-2-yl-piperazine-1-carbothioamide
Oprea1_049988

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196

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
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0577	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1383	0.1383
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2398	0.2398
Toxoplasma gondii	fructose-bisphospatase I	0.0119	0.3327	0.3327
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0645	1
Mycobacterium tuberculosis	Probable esterase LipL	0.0038	0.0645	0.0862
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0319	1	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0091	0.2398	0.2398
Loa Loa (eye worm)	beta-lactamase	0.0038	0.0645	0.0645
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0011	0.0011
Mycobacterium ulcerans	hypothetical protein	0.0038	0.0645	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0748	0.0748
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0038	0.0645	0.0645
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0645	0.0645
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0577	0.0577
Mycobacterium leprae	conserved hypothetical protein	0.0038	0.0645	1
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0577	0.0577
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0119	0.3327	0.3327
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2398	0.2398
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0036	0.0577	0.8946
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0091	0.2398	0.2398
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0011	0.0011
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0645	0.0645
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0038	0.0645	0.0862
Toxoplasma gondii	fructose-bisphospatase II	0.0319	1	1
Leishmania major		0.0319	1	1
Brugia malayi	beta-lactamase family protein	0.0038	0.0645	0.0645
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0038	0.0645	0.0862
Brugia malayi	beta-lactamase family protein	0.0038	0.0645	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0645	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0645	0.0645
Leishmania major	hypothetical protein, conserved	0.0038	0.0645	0.0645
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0011	0.0011
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0577	0.8946
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0645	0.0862
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0319	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0011	0.0011
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.2398	0.2398
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.0119	0.3327	0.3327
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1383	0.1383
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0091	0.2398	0.2398
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1383	0.1383
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0645	0.0645
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0577	0.0577
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0319	1	1
Entamoeba histolytica	myo-inositol monophosphatase, putative	0.0036	0.0577	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0038	0.0645	0.0862
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0038	0.0645	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0645	0.0645
Mycobacterium ulcerans	esterase/lipase LipP	0.0038	0.0645	1
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0319	1	1
Onchocerca volvulus		0.0038	0.0645	0.5
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.0119	0.3327	0.3327
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0	0.5
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.0119	0.3327	0.3327
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0577	0.0577
Schistosoma mansoni	hypothetical protein	0.0019	0.0011	0.0011
Trypanosoma cruzi	hypothetical protein, conserved	0.0038	0.0645	0.0645
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0032	0.0451	0.0603
Onchocerca volvulus		0.0038	0.0645	0.5
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0036	0.0577	0.8946
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0645	1
Toxoplasma gondii	ABC1 family protein	0.0038	0.0645	0.0645
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0091	0.2398	0.2398
Echinococcus granulosus	GPCR family 2	0.0019	0.0011	0.0011
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2398	0.2398
Trypanosoma brucei	hypothetical protein, conserved	0.0038	0.0645	0.0645
Schistosoma mansoni	hypothetical protein	0.0019	0.0011	0.0011
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0011	0.0011
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0645	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0748	0.0748
Brugia malayi	beta-lactamase	0.0038	0.0645	0.0645
Brugia malayi	Inositol-1	0.0036	0.0577	0.0577
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0	0.5
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0577	0.0577
Trichomonas vaginalis	esterase, putative	0.0038	0.0645	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0011	0.0011
Mycobacterium ulcerans	beta-lactamase	0.0038	0.0645	1
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0011	0.0011
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0038	0.0645	0.0645
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0038	0.0645	0.0645
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0645	0.0645
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0091	0.2398	0.2398
Onchocerca volvulus		0.0038	0.0645	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0038	0.0645	1
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0319	1	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0011	0.0011
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0577	0.0577
Schistosoma mansoni	hypothetical protein	0.0019	0.0011	0.0011
Loa Loa (eye worm)	inositol-1	0.0036	0.0577	0.0577
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0645	0.0645
Loa Loa (eye worm)	hypothetical protein	0.006	0.1383	0.1383
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0645	0.0862
Mycobacterium tuberculosis	Conserved protein	0.0038	0.0645	0.0862
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0036	0.0577	0.0577
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0	0.5
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0577	0.0577
Plasmodium vivax	hypothetical protein, conserved	0.0038	0.0645	1
Mycobacterium tuberculosis	Probable hydrolase	0.0038	0.0645	0.0862
Mycobacterium tuberculosis	Probable lipase LipE	0.0038	0.0645	0.0862
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0319	1	1
Mycobacterium tuberculosis	Probable lipase LipD	0.0038	0.0645	0.0862
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0243	0.7479	1
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0577	0.0577
Trichomonas vaginalis	penicillin-binding protein, putative	0.0038	0.0645	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0011	0.0011
Mycobacterium ulcerans	lipase LipD	0.0038	0.0645	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0011	0.0011
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0319	1	1
Trichomonas vaginalis	inositol monophosphatase, putative	0.0036	0.0577	0.8946
Schistosoma mansoni	hypothetical protein	0.0041	0.0748	0.0748
Mycobacterium leprae	Probable lipase LipE	0.0038	0.0645	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0038	0.0645	0.0645
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0038	0.0645	0.0645

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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
Potency (functional)	100 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
Homo sapiens	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: CHEMBL1477615

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 1358613