TDR Targets

Basic information

Technical information

TDR Targets ID: 1372641
Name: 4-[di(phenyl)methyl]-N-propylpiperazine-1-car bothioamide
MW: 353.524 | Formula: C21H27N3S
H donors: 0 H acceptors: 0 LogP: 4.31 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCCN=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)S
InChi: 1S/C21H27N3S/c1-2-13-22-21(25)24-16-14-23(15-17-24)20(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,20H,2,13-17H2,1H3,(H,22,25)
InChiKey: XSWSQUOKLFIBEL-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

4-[di(phenyl)methyl]-N-propyl-piperazine-1-carbothioamide
4-[di(phenyl)methyl]-N-propyl-1-piperazinecarbothioamide
MLS000566950
4-Benzhydryl-piperazine-1-carbothioic acid propylamide
IVK/1244868
Oprea1_649050
SMR000172930
ASN 04887323

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0044
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.0044	0.0044
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0146	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0044	0.0034
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0146	0.0136
Mycobacterium tuberculosis	Probable lipase LipE	0.0039	0.0146	0.1206
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0146	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0286	0.1385	0.1376
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0046	0.0182	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.001	0.001
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.001	0.001
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0226	0.0226
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.0044	0.0034
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.001	0.001
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0058	0.0241	0.0232
Echinococcus granulosus	beta LACTamase domain containing family member	0.0039	0.0146	0.0146
Plasmodium falciparum	histone acetyltransferase GCN5	0.0043	0.0162	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0146	0.0136
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0146	0.1206
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.0226
Echinococcus granulosus	MAP kinase activated protein kinase 2	0.1998	1	1
Onchocerca volvulus		0.0058	0.0241	1
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0146	0.1206
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.0044	0.0044
Wolbachia endosymbiont of Brugia malayi	bacterioferritin/cytochrome b1	0.001	0	0.5
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.001	0.001
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0146	0.0136
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.001	0.001
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.001	0.001
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.0226
Schistosoma mansoni	serine/threonine protein kinase	0.1998	1	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.001	0.001
Brugia malayi	acetyltransferase, GNAT family protein	0.0158	0.0742	0.0733
Echinococcus granulosus	survival motor neuron protein 1	0.0286	0.1385	0.1385
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0158	0.0742	0.0742
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0039	0.0146	0.1206
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.0044	0.0034
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.0044	0.0044
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0156	0.0146
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0146	0.0136
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0251	0.0242
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.001	0.001
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0146	0.0136
Brugia malayi	beta-lactamase family protein	0.0039	0.0146	0.0136
Mycobacterium tuberculosis	Probable lipase LipD	0.0039	0.0146	0.1206
Mycobacterium ulcerans	lipase LipD	0.0039	0.0146	1
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0044
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.001	0.001
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0146	0.8008
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.025	0.1208	1
Brugia malayi	beta-lactamase	0.0039	0.0146	0.0136
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.001	0.001
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0146	0.0136
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0156	0.0146
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.001	0.001
Schistosoma mansoni	hypothetical protein	0.0041	0.0156	0.0156
Onchocerca volvulus		0.0039	0.0146	0.5863
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.006	0.0251	0.0242
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0251	0.0242
Echinococcus multilocularis	survival motor neuron protein 1	0.0286	0.1385	0.1385
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0146	0.0146
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.001	0.001
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0146	0.8008
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0158	0.0742	0.0742
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.001	0.001
Giardia lamblia	Histone acetyltransferase GCN5	0.0043	0.0162	0.5
Loa Loa (eye worm)	camk/mapkapk/mapkapk protein kinase	0.1998	1	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0226	0.0217
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0046	0.0182	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.001	0.001
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0146	0.8008
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.001	0.001
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0146	1
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0146	1
Onchocerca volvulus		0.0039	0.0146	0.5863
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.0044	0.0044
Trichomonas vaginalis	esterase, putative	0.0039	0.0146	0.8008
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.001	0.001
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0044
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.001	0.001
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0039	0.0146	0.0146
Schistosoma mansoni	hypothetical protein	0.0019	0.0044	0.0044
Brugia malayi	hypothetical protein	0.0286	0.1385	0.1376
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0046	0.0182	0.0182
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0146	0.8008
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.001	0.001
Leishmania major	hypothetical protein, conserved	0.0039	0.0146	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0226	0.0226
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0146	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.001	0.001
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0146	1
Treponema pallidum	bacterioferrin (TpF1)	0.001	0	0.5
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0039	0.0146	0.1206
Echinococcus multilocularis	GPCR, family 2	0.0019	0.0044	0.0044
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.001	0.001
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.001	0.001
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0046	0.0182	1
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0046	0.0182	1
Schistosoma mansoni	hypothetical protein	0.0058	0.0241	0.0241
Echinococcus granulosus	GPCR family 2	0.0019	0.0044	0.0044
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0226	0.0226
Onchocerca volvulus		0.0039	0.0146	0.5863
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.001	0.001
Brugia malayi	beta-lactamase family protein	0.0039	0.0146	0.0136
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0146	0.8008
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0146	0.0136
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0146	1
Entamoeba histolytica	acetyltransferase, GNAT family	0.0043	0.0162	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.001	0.001
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0146	1
Mycobacterium tuberculosis	Conserved protein	0.0039	0.0146	0.1206
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0146	0.5
Schistosoma mansoni	coup transcription factor	0.0012	0.001	0.001
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.001	0.001
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0153	0.072	0.072
Schistosoma mansoni	survival motor neuron protein	0.0058	0.0241	0.0241
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.0044	0.0034
Mycobacterium tuberculosis	Probable esterase LipL	0.0039	0.0146	0.1206
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0146	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0251	0.0242
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.001	0.001
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0146	0.0136
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0039	0.0146	0.1206
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0226	0.0217
Mycobacterium tuberculosis	Probable hydrolase	0.0039	0.0146	0.1206
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0039	0.0146	0.0146
Loa Loa (eye worm)	acetyltransferase	0.0158	0.0742	0.0733
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.001	0.001
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.001	0.001
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.001	0.001
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0226	0.0226
Echinococcus multilocularis	MAP kinase activated protein kinase 2	0.1998	1	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0046	0.0182	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0226	0.0226

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.8913 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	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)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	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)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 22.3872 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 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)	= 56.2341 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	56.2341 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Saccharomyces cerevisiae	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: CHEMBL1507178

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 1372641