TDR Targets

Basic information

Technical information

TDR Targets ID: 1182441
Name: 4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]- 4-oxo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl) butanamide
MW: 419.516 | Formula: C20H26FN5O2S
H donors: 1 H acceptors: 4 LogP: 1.81 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1nnc(s1)C(C)C)CCC(=O)N1CCN(CC1)Cc1ccc(cc1)F
InChi: 1S/C20H26FN5O2S/c1-14(2)19-23-24-20(29-19)22-17(27)7-8-18(28)26-11-9-25(10-12-26)13-15-3-5-16(21)6-4-15/h3-6,14H,7-13H2,1-2H3,(H,22,24,27)
InChiKey: PYDMGYRZZQLABI-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

4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-oxo-butanamide
4-[4-[(4-fluorophenyl)methyl]-1-piperazinyl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-oxobutanamide
4-[4-(4-fluorobenzyl)piperazin-1-yl]-N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-4-keto-butyramide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0059	0.1858	1
Brugia malayi	intermediate filament protein	0.0028	0.0541	0.0541
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.1012	0.1012
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.0602	0.0568
Schistosoma mansoni	hypothetical protein	0.0018	0.0133	0.0043
Echinococcus granulosus	peptidase Clp S14 family	0.005	0.1481	0.1749
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.0133	0.0043
Brugia malayi	hypothetical protein	0.0035	0.0856	0.0856
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.177	0.177
Echinococcus multilocularis	lamin	0.0028	0.0541	0.0559
Echinococcus granulosus	zinc finger protein	0.0022	0.0316	0.0274
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0856	0.0958
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1219	0.1219
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.3534	0.4348
Brugia malayi	Bromodomain containing protein	0.0044	0.1215	0.1215
Schistosoma mansoni	ap endonuclease	0.0059	0.1858	0.2226
Loa Loa (eye worm)	hypothetical protein	0.0018	0.0133	0.0133
Loa Loa (eye worm)	hypothetical protein	0.0076	0.2588	0.2588
Schistosoma mansoni	bromodomain containing protein	0.0072	0.2415	0.2931
Schistosoma mansoni	zinc finger protein	0.0022	0.0316	0.0274
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.0133	0.0043
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0059	0.1858	0.1858
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0041	0.1101	0.1268
Schistosoma mansoni	hypothetical protein	0.0018	0.0133	0.0043
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0099	0.3534	0.3534
Loa Loa (eye worm)	MH1 domain-containing protein	0.0017	0.01	0.01
Echinococcus granulosus	lamin dm0	0.0028	0.0541	0.0559
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0076	0.2588	0.3151
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2588	0.5
Echinococcus granulosus	intermediate filament protein	0.0028	0.0541	0.0559
Brugia malayi	Smad1	0.0017	0.01	0.01
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.177	0.177
Echinococcus multilocularis	lamin dm0	0.0028	0.0541	0.0559
Echinococcus multilocularis	GPCR, family 2	0.0018	0.0133	0.0043
Loa Loa (eye worm)	hypothetical protein	0.0057	0.177	0.177
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0059	0.1858	0.6532
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0541	0.0541
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.0602	0.0636
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2588	1
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.0133	0.0133
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0856	0.0958
Loa Loa (eye worm)	Smad1	0.0017	0.01	0.01
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.7925	0.7925
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.0541	0.0541
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0076	0.2588	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0856	0.0958
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0059	0.1858	0.2226
Schistosoma mansoni	hypothetical protein	0.0039	0.1012	0.1156
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2588	1
Trichomonas vaginalis	set domain proteins, putative	0.0231	0.9107	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.3534	0.4348
Schistosoma mansoni	lamin	0.0028	0.0541	0.0559
Loa Loa (eye worm)	PHD-finger family protein	0.0024	0.0367	0.0367
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0195	0.012
Schistosoma mansoni	hypothetical protein	0.0024	0.0367	0.0338
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.0602	0.0636
Brugia malayi	MH1 domain containing protein	0.0017	0.01	0.01
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0076	0.2588	1
Plasmodium vivax	SET domain protein, putative	0.0029	0.0602	0.0568
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0059	0.1858	0.6532
Schistosoma mansoni	hypothetical protein	0.0018	0.0133	0.0043
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0026	0.0458	0.0454
Loa Loa (eye worm)	bromodomain containing protein	0.002	0.0224	0.0224
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0068	0.2243	0.2714
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2588	1
Brugia malayi	MH1 domain containing protein	0.0017	0.01	0.01
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.0133	0.0043
Onchocerca volvulus		0.0231	0.9107	1
Echinococcus multilocularis	musashi	0.0028	0.0541	0.0559
Schistosoma mansoni	hypothetical protein	0.0205	0.7999	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0059	0.1858	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0049	0.1421	0.1673
Onchocerca volvulus		0.0029	0.0602	0.0071
Brugia malayi	exodeoxyribonuclease III family protein	0.0059	0.1858	0.1858
Schistosoma mansoni	hypothetical protein	0.0017	0.0111	0.0014
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.3534	0.4348
Echinococcus multilocularis	zinc finger protein	0.0022	0.0316	0.0274
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2588	0.5
Brugia malayi	MH2 domain containing protein	0.0017	0.01	0.01
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0557	0.0579
Echinococcus granulosus	histone lysine methyltransferase setb	0.0049	0.1421	0.1673
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0059	0.1858	1
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0059	0.1858	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1424	0.1424
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.0133	0.0133
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.0133	0.0133
Schistosoma mansoni	hypothetical protein	0.0205	0.7999	1
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0076	0.2588	0.3151
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2588	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0099	0.3534	0.4348
Loa Loa (eye worm)	hypothetical protein	0.0081	0.2772	0.2772
Echinococcus granulosus	GPCR family 2	0.0018	0.0133	0.0043
Echinococcus granulosus	lamin	0.0028	0.0541	0.0559
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0019	0.0195	0.012
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0019	0.0195	0.012
Schistosoma mansoni	ap endonuclease	0.0059	0.1858	0.2226
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.3534	0.4348
Toxoplasma gondii	exonuclease III APE	0.0059	0.1858	0.6532
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0059	0.1858	1
Schistosoma mansoni	lamin	0.0028	0.0541	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1012	0.1012
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0026	0.0458	0.0454
Brugia malayi	Pre-SET motif family protein	0.0029	0.0602	0.0602
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.2588	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0017	0.01	0.01
Brugia malayi	PHD-finger family protein	0.0028	0.0572	0.0572
Schistosoma mansoni	zinc finger protein	0.0017	0.0111	0.0014
Schistosoma mansoni	peptidase Clp (S14 family)	0.0076	0.2588	0.3151
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.0602	0.0636
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0099	0.3534	0.4348
Brugia malayi	Pre-SET motif family protein	0.0203	0.7925	0.7925
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0041	0.1101	0.1268
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0049	0.1421	0.1673
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0076	0.2588	1
Schistosoma mansoni	hypothetical protein	0.0018	0.0133	0.0043
Schistosoma mansoni	hypothetical protein	0.0035	0.0856	0.0958
Loa Loa (eye worm)	hypothetical protein	0.0027	0.052	0.052
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.177	0.177
Echinococcus granulosus	fetal alzheimer antigen falz	0.0026	0.0458	0.0454
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0099	0.3534	0.4348
Brugia malayi	Bromodomain containing protein	0.0085	0.2978	0.2978
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0059	0.1858	0.2226
Echinococcus multilocularis	peptidase Clp (S14 family)	0.005	0.1481	0.1749
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1421	0.1421
Schistosoma mansoni	intermediate filament proteins	0.0028	0.0541	0.0559
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0049	0.1421	0.1673
Brugia malayi	MH2 domain containing protein	0.0017	0.01	0.01
Echinococcus multilocularis	geminin	0.0205	0.7999	1
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.005	0.1481	0.4744
Brugia malayi	Probable ClpP-like protease	0.0076	0.2588	0.2588
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.0133	0.0043
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0059	0.1858	0.6532
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.0541	0.0541
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0019	0.0195	0.012
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0059	0.1858	1
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.0541	0.0541
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0059	0.1858	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0099	0.3534	0.3534
Echinococcus granulosus	geminin	0.0205	0.7999	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0068	0.2243	0.2714
Loa Loa (eye worm)	hypothetical protein	0.0046	0.1332	0.1332
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0076	0.2588	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.0119 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.6891 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: CHEMBL1874271

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1182441