TDR Targets

Basic information

Technical information

TDR Targets ID: 1611420
Name: 4-pyridin-2-yl-N-(1-pyrimidin-2-ylethylidenea mino)piperazine-1-carbothioamide
MW: 341.434 | Formula: C16H19N7S
H donors: 1 H acceptors: 3 LogP: 1.48 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: S=C(N1CCN(CC1)c1ccccn1)N/N=C(/c1ncccn1)\C
InChi: 1S/C16H19N7S/c1-13(15-18-7-4-8-19-15)20-21-16(24)23-11-9-22(10-12-23)14-5-2-3-6-17-14/h2-8H,9-12H2,1H3,(H,21,24)/b20-13+
InChiKey: JLEOLHIYYWXFTJ-DEDYPNTBSA-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

4-(2-pyridyl)-N-(1-pyrimidin-2-ylethylideneamino)piperazine-1-carbothioamide
4-(2-pyridyl)-N-[1-(2-pyrimidinyl)ethylideneamino]-1-piperazinecarbothioamide
AIDS-016332
AIDS016332
NCI60_003512
1-Piperazinecarbothioic acid, 4-(2-pyridinyl)-, [1-(2-pyrimidinyl)ethylidene] hydrazide
4-(2-PYRIDINYL)-1-PIPERAZINECARBOTHIOIC ACID, [1-(2-PYRIMIDINYL)ETHYLIDINE]HYDRAZIDE
NSC374998
4-(2-Pyridinyl)-N'-[(E)-1-(2-pyrimidinyl)ethylidene]-1-piperazinecarbothiohydrazide
4-[2-Pyridyl]piperazine-1-carbothioic acid, 2-[1-[2-pyrimidyl]ethylidene]hydrazide
Neuro_000212
4-Pyridin-2-yl-N'-[(1E)-1-pyrimidin-2-ylethylidene]piperazine-1-carbothiohydrazide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0093	1
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0286	0.3613	0.8319
Mycobacterium ulcerans	bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein	0.0333	0.4228	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Brugia malayi	Pre-SET motif family protein	0.0243	0.3028	0.6936
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0035	0.0257	0.0166
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0034	0.024	0.0148
Schistosoma mansoni	hypothetical protein	0.0036	0.0272	0.018
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.2434	0.6255
Plasmodium falciparum	nicotinamide/nicotinic acid mononucleotide adenylyltransferase	0.0333	0.4228	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0093	0.5
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0093	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Trichomonas vaginalis	set domain proteins, putative	0.0276	0.3475	0.9033
Brugia malayi	Pre-SET motif family protein	0.0035	0.0257	0.0388
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0036	0.0272	0.018
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0139	0.1649	0.3676
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0035	0.0257	0.0166
Loa Loa (eye worm)	glutaminase	0.0303	0.3836	0.8847
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0113	0.1305	0.2865
Mycobacterium leprae	PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC	0.0333	0.4228	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0257	0.0166
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.3613	0.9403
Loa Loa (eye worm)	hypothetical protein	0.0113	0.1305	0.2865
Brugia malayi	Latrophilin receptor protein 2	0.0036	0.0272	0.0422
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.3613	0.9403
Onchocerca volvulus	Glucosylceramidase homolog	0.0188	0.2299	0.6348
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.3613	0.9403
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.3613	0.9403
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0093	0.5
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0257	0.0166
Echinococcus multilocularis	GPCR, family 2	0.0036	0.0272	0.018
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.2299	0.5894
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.2299	0.5894
Echinococcus multilocularis	microtubule associated protein 2	0.0765	1	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0036	0.0272	0.0422
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0093	1
Echinococcus multilocularis	muscleblind protein	0.034	0.4324	0.4271
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.2299	0.5894
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0093	0.5
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0036	0.0272	0.018
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0036	0.0272	0.0422
Schistosoma mansoni	hypothetical protein	0.0036	0.0272	0.018
Schistosoma mansoni	hypothetical protein	0.0036	0.0272	0.018
Mycobacterium tuberculosis	Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic	0.0333	0.4228	1
Loa Loa (eye worm)	hypothetical protein	0.0078	0.0827	0.1734
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0093	0.5
Echinococcus multilocularis	muscleblind protein 1	0.034	0.4324	0.4271
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.3613	0.9403
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Trypanosoma brucei	unspecified product	0.0022	0.0093	1
Schistosoma mansoni	glutaminase	0.0303	0.3836	0.3779
Brugia malayi	latrophilin 2 splice variant baaae	0.0078	0.0827	0.1734
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0113	0.1305	0.2865
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0036	0.0272	0.018
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0257	0.0388
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0093	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0198	0.2434	0.6255
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0113	0.1305	0.2865
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.2299	0.5894
Trichomonas vaginalis	glutaminase, putative	0.0303	0.3836	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0035	0.0257	0.0166
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0022	0.0093	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0093	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Mycobacterium ulcerans	glutaminase	0.0303	0.3836	0.9053
Plasmodium vivax	nicotinate-nucleotide adenylyltransferase, putative	0.0333	0.4228	1
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0286	0.3613	0.8319
Echinococcus granulosus	GPCR family 2	0.0036	0.0272	0.018
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.2299	0.5894
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.0093	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0093	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.2299	0.5894
Echinococcus granulosus	muscleblind protein	0.034	0.4324	0.4271
Loa Loa (eye worm)	transcription factor SMAD2	0.0139	0.1649	0.3676
Brugia malayi	MH2 domain containing protein	0.0139	0.1649	0.3676
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0035	0.0257	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0188	0.2299	0.5894
Trichomonas vaginalis	glucosylceramidase, putative	0.0286	0.3613	0.9403
Leishmania major	DNA polymerase eta, putative	0.0022	0.0093	0.5
Brugia malayi	Muscleblind-like protein	0.034	0.4324	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0093	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0243	0.3028	0.6936
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0036	0.0272	0.018
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0035	0.0257	0.0166
Echinococcus granulosus	histone lysine methyltransferase setb	0.0035	0.0257	0.0166
Schistosoma mansoni	hypothetical protein	0.0036	0.0272	0.018
Loa Loa (eye worm)	hypothetical protein	0.034	0.4324	1
Schistosoma mansoni	microtubule-associated protein tau	0.0765	1	1
Loa Loa (eye worm)	hypothetical protein	0.034	0.4324	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0272	0.0422
Onchocerca volvulus		0.0276	0.3475	1
Brugia malayi	glutaminase DH11.1	0.0303	0.3836	0.8847
Loa Loa (eye worm)	glutaminase 2	0.0303	0.3836	0.8847
Treponema pallidum	hypothetical protein	0.0333	0.4228	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0093	0.5
Schistosoma mansoni	hypothetical protein	0.0078	0.0827	0.0741

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-8.487	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-8.124	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-7.541	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-7.159	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.963	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.574	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.278	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.247	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-6.003	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.789	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.6	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-5.159	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (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: CHEMBL1971852

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 1611420