TDR Targets

Basic information

Technical information

TDR Targets ID: 1405087
Name: N-[[2-[4-(benzoyl)piperazin-1-yl]phenyl]carba mothioyl]thiophene-2-carboxamide
MW: 450.576 | Formula: C23H22N4O2S2
H donors: 2 H acceptors: 2 LogP: 4.58 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: S=C(NC(=O)c1cccs1)Nc1ccccc1N1CCN(CC1)C(=O)c1ccccc1
InChi: 1S/C23H22N4O2S2/c28-21(20-11-6-16-31-20)25-23(30)24-18-9-4-5-10-19(18)26-12-14-27(15-13-26)22(29)17-7-2-1-3-8-17/h1-11,16H,12-15H2,(H2,24,25,28,30)
InChiKey: GBVCLIPSNQILQK-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-[[[2-[4-(oxo-phenylmethyl)-1-piperazinyl]phenyl]amino]-thioxomethyl]-2-thiophenecarboxamide
N-[[2-[4-(benzoyl)piperazin-1-yl]phenyl]thiocarbamoyl]thiophene-2-carboxamide
N-[[2-(4-phenylcarbonylpiperazin-1-yl)phenyl]carbamothioyl]thiophene-2-carboxamide
STK254450
1-[2-(4-Benzoyl-piperazin-1-yl)-phenyl]-3-(thiophene-2-carbonyl)-thiourea
MLS000333088
SMR000436443

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ATPase family, AAA domain containing 5	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	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 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 granulosus	guanine nucleotide binding protein Gs subunit	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	atpase aaa+ type core atpase aaa type core	Get druggable targets OG5_139225	All targets in OG5_139225
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	serine/threonine protein kinase	0.0061	0.02	0.0633
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0135	0.0427
Echinococcus multilocularis	dual specificity	0.0264	0.2366	0.2366
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.0061	0.02	0.2403
Onchocerca volvulus	Putative endochitinase	0.0085	0.0453	0.545
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0135	0.0427
Brugia malayi	Protein kinase domain containing protein	0.0061	0.02	0.0633
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.0061	0.02	0.02
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0236	0.074
Giardia lamblia	Kinase, CMGC DYRK	0.0264	0.2366	1
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0061	0.02	0.0633
Entamoeba histolytica	chitinase, putative	0.0076	0.0356	0.0846
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0061	0.02	0.0845
Onchocerca volvulus	Putative endochitinase	0.0085	0.0453	0.545
Entamoeba histolytica	protein kinase domain containing protein	0.0107	0.0684	0.2343
Brugia malayi	Protein kinase domain containing protein	0.0107	0.0684	0.2165
Onchocerca volvulus	Putative endochitinase	0.0076	0.0356	0.4274
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.0061	0.02	0.02
Echinococcus multilocularis	dual specificity	0.0107	0.0684	0.0684
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2366	1
Brugia malayi	endochitinase	0.0076	0.0356	0.1125
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0832	0.2607
Leishmania major	chitinase	0.0076	0.0356	0.1503
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2366	1
Brugia malayi	hypothetical protein	0.0339	0.316	1
Schistosoma mansoni	hypothetical protein	0.0339	0.316	1
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0107	0.0684	0.2236
Echinococcus granulosus	dual specificity	0.0264	0.2366	0.7486
Echinococcus granulosus	Pfam-B_8186 domain containing protein	0.0059	0.017	0.0537
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2366	1
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2366	1
Echinococcus multilocularis	dual specificity	0.0264	0.2366	0.2366
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0605	0.6006	1
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.0061	0.02	0.0633
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0135	0.0135
Onchocerca volvulus	Putative endochitinase	0.0085	0.0453	0.545
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0264	0.2366	1
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0264	0.2366	1
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0061	0.02	0.0845
Entamoeba histolytica	protein kinase domain containing protein	0.0061	0.02	0.0137
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2366	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0605	0.6006	1
Schistosoma mansoni	serine/threonine protein kinase	0.0264	0.2366	0.7486
Schistosoma mansoni	protein kinase	0.0061	0.02	0.0633
Entamoeba histolytica	cell division protein kinase 2, putative	0.0061	0.02	0.0137
Loa Loa (eye worm)	hypothetical protein	0.0121	0.0832	0.2607
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0107	0.0684	0.2892
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0061	0.02	0.0627
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0339	0.316	1
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0264	0.2366	1
Schistosoma mansoni	serine/threonine kinase	0.0061	0.02	0.0633
Echinococcus granulosus	cyclin dependent kinase 9	0.0061	0.02	0.0633
Entamoeba histolytica	hypothetical protein	0.0107	0.0684	0.2343
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0135	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0654	0.205
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0339	0.316	1
Loa Loa (eye worm)	cuticular endochitinase	0.0076	0.0356	0.1114
Entamoeba histolytica	protein kinase, putative	0.0107	0.0684	0.2343
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0107	0.0684	0.2145
Brugia malayi	Endochitinase	0.0085	0.0453	0.1434
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.0121	0.0832	0.2632
Onchocerca volvulus	Putative endochitinase	0.0076	0.0356	0.4274
Entamoeba histolytica	protein kinase, putative	0.0107	0.0684	0.2343
Entamoeba histolytica	protein kinase domain containing protein	0.0264	0.2366	1
Leishmania major	serine/threonine kinase-like protein, putative	0.0061	0.02	0.0845
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0135	0.0427
Loa Loa (eye worm)	hypothetical protein	0.0104	0.0654	0.205
Echinococcus granulosus	serine:threonine protein kinase NLK	0.0061	0.02	0.0633
Echinococcus multilocularis	dual specificity	0.0264	0.2366	0.2366
Entamoeba histolytica	protein kinase, putative	0.0264	0.2366	1
Brugia malayi	GSG2	0.0339	0.316	1
Loa Loa (eye worm)	microfilarial chitinase	0.0074	0.0334	0.1047
Schistosoma mansoni	hypothetical protein	0.0121	0.0832	0.2632
Echinococcus granulosus	mitogen activated protein kinase 15	0.0061	0.02	0.0633
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0135	0.0422
Echinococcus granulosus	dual specificity	0.0264	0.2366	0.7486
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.0061	0.02	0.2403
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.0121	0.0832	0.2632
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0264	0.2366	0.7415
Echinococcus multilocularis	hypothetical protein	0.0059	0.017	0.017
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0339	0.316	1
Toxoplasma gondii	hypothetical protein	0.0121	0.0832	0.3516
Schistosoma mansoni	serine/threonine protein kinase	0.0107	0.0684	0.2165
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0135	0.0427
Mycobacterium ulcerans	chitinase/cellulase	0.0065	0.0236	0.0393
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0061	0.02	0.0845
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0107	0.0684	0.2892
Echinococcus granulosus	dual specificity	0.0264	0.2366	0.7486
Echinococcus multilocularis	cyclin dependent kinase 9	0.0061	0.02	0.02
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0135	0.0135
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0339	0.316	0.316
Schistosoma mansoni	hypothetical protein	0.0059	0.017	0.0537
Plasmodium falciparum	conserved protein, unknown function	0.0121	0.0832	1
Trichomonas vaginalis	CMGC family protein kinase	0.0264	0.2366	1
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0562	0.5551	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0135	0.0427
Onchocerca volvulus		0.0121	0.0832	1
Loa Loa (eye worm)	haspin protein kinase	0.0341	0.319	1
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0339	0.316	0.316
Brugia malayi	Cell division protein kinase 2	0.0061	0.02	0.0633
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.0121	0.0832	0.0832
Loa Loa (eye worm)	haspin protein kinase	0.0339	0.316	0.9905
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0264	0.2366	1
Brugia malayi	endochitinase	0.0085	0.0453	0.1434
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0264	0.2366	0.7486
Loa Loa (eye worm)	haspin protein kinase	0.0339	0.316	0.9905
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.0061	0.02	0.0627
Echinococcus granulosus	dual specificity	0.0107	0.0684	0.2165
Mycobacterium ulcerans	chitinase/cellulase	0.0065	0.0236	0.0393
Onchocerca volvulus		0.0121	0.0832	1
Plasmodium falciparum	MO15-related protein kinase	0.0061	0.02	0.2403
Leishmania major	mitogen-activated protein kinase, putative,map kinase-like protein	0.0061	0.02	0.0845
Plasmodium vivax	hypothetical protein, conserved	0.0121	0.0832	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0107	0.0684	0.2892
Loa Loa (eye worm)	chitinase I	0.0076	0.0356	0.1114
Mycobacterium tuberculosis	Possible chitinase	0.0065	0.0236	0.0425

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5481 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)	4.609 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	8.2753 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)	9.285 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1543906

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1405087