TDR Targets

Basic information

Technical information

TDR Targets ID: 1834075
Name: (2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]pi peridin-4-yl]-4-[3-chloro-5-(1,3,4-oxadiazol- 2-yl)pyridin-2-yl]-2-ethylpiperazine
MW: 519.442 | Formula: C25H29Cl2FN6O
H donors: 0 H acceptors: 3 LogP: 5.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CC[C@H]1CN(CCN1C1CCN(CC1)Cc1ccc(cc1F)Cl)c1ncc(cc1Cl)c1nnco1
InChi: 1S/C25H29Cl2FN6O/c1-2-20-15-33(24-22(27)11-18(13-29-24)25-31-30-16-35-25)9-10-34(20)21-5-7-32(8-6-21)14-17-3-4-19(26)12-23(17)28/h3-4,11-13,16,20-21H,2,5-10,14-15H2,1H3/t20-/m0/s1
InChiKey: IRFWKBVXRGRZHN-FQEVSTJZSA-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

(2S)-1-[1-[(4-chloro-2-fluoro-phenyl)methyl]-4-piperidyl]-4-[3-chloro-5-(1,3,4-oxadiazol-2-yl)-2-pyridyl]-2-ethyl-piperazine
(2S)-1-[1-[(4-chloro-2-fluorophenyl)methyl]-4-piperidinyl]-4-[3-chloro-5-(1,3,4-oxadiazol-2-yl)-2-pyridyl]-2-ethylpiperazine
(2S)-1-[1-(4-chloro-2-fluoro-benzyl)-4-piperidyl]-4-[3-chloro-5-(1,3,4-oxadiazol-2-yl)-2-pyridyl]-2-ethyl-piperazine
(2S)-1-[1-[(4-chloro-2-fluoro-phenyl)methyl]piperidin-4-yl]-4-[3-chloro-5-(1,3,4-oxadiazol-2-yl)pyridin-2-yl]-2-ethyl-piperazine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-X-C motif) receptor 3	Starlite/ChEMBL	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	hypothetical protein	0.0389	0.0881	0.0858
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0041	0.004	0.004
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0052	0.0053
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1941	0.4637	0.4637
Echinococcus granulosus	carbonic anhydrase	0.1941	0.4637	0.4613
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0038	0.003	0.003
Entamoeba histolytica	carbonic anhydrase, putative	0.1672	0.3985	1
Schistosoma mansoni	carbonic anhydrase	0.1941	0.4637	0.4623
Schistosoma mansoni	DNA polymerase eta	0.0044	0.0045	0.0019
Toxoplasma gondii	hypothetical protein	0.1941	0.4637	1
Loa Loa (eye worm)	glutaminase	0.0266	0.0584	0.0584
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1941	0.4637	0.4637
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0294	0.0651	0.0651
Plasmodium falciparum	carbonic anhydrase	0.1941	0.4637	1
Echinococcus multilocularis	muscleblind protein	0.016	0.0326	0.0283
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0038	0.003	0.0066
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.1593	0.3796	0.3768
Onchocerca volvulus	Huntingtin homolog	0.0131	0.0257	0.336
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0272	0.0599	0.2097
Loa Loa (eye worm)	hypothetical protein	0.0185	0.0387	0.0387
Echinococcus multilocularis	intestinal type alkaline phosphatase	0.0749	0.1752	0.1715
Echinococcus multilocularis	muscleblind protein 1	0.016	0.0326	0.0283
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.0045	0.0045
Echinococcus multilocularis	carbonic anhydrase	0.1941	0.4637	0.4613
Echinococcus multilocularis	alkaline phosphatase, intestinal, gene 2	0.0749	0.1752	0.1715
Trichomonas vaginalis	conserved hypothetical protein	0.1749	0.4173	1
Wolbachia endosymbiont of Brugia malayi	2,3,4,5-tetrahydropyridine-2,6-carboxylate N-succinyltransferase	0.0081	0.0136	1
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0257	0.0257
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0611	0.1419	0.1419
Echinococcus granulosus	intestinal type alkaline phosphatase	0.0749	0.1752	0.1715
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.1941	0.4637	0.4637
Echinococcus granulosus	dynactin 5 p25	0.0081	0.0136	0.0091
Toxoplasma gondii	hypothetical protein	0.0047	0.0054	0.0117
Mycobacterium ulcerans	glutaminase	0.0266	0.0584	0.1336
Echinococcus multilocularis	intestinal type alkaline phosphatase 1	0.0749	0.1752	0.1715
Loa Loa (eye worm)	hypothetical protein	0.1941	0.4637	0.4637
Mycobacterium ulcerans	carbonic anhydrase	0.1672	0.3985	0.9547
Entamoeba histolytica	ankyrin, putative	0.0081	0.0136	0.0213
Leishmania major	hypothetical protein, conserved	0.0047	0.0052	0.0052
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.0276	0.0276
Echinococcus granulosus	carbonic anhydrase	0.1941	0.4637	0.4613
Echinococcus granulosus	alkaline phosphatase intestinal gene 2	0.0749	0.1752	0.1715
Mycobacterium tuberculosis	Probable serine acetyltransferase CysE (sat)	0.0081	0.0136	0.0322
Brugia malayi	Muscleblind-like protein	0.016	0.0326	0.0326
Echinococcus multilocularis	carbonic anhydrase	0.1941	0.4637	0.4613
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0155	0.0314	0.1006
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0611	0.1419	0.1397
Leishmania major	DNA polymerase eta, putative	0.0044	0.0045	0.0045
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.1046	0.247	0.928
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0139	0.0276	0.0276
Brugia malayi	N-terminal motif family protein	0.0185	0.0387	0.0387
Chlamydia trachomatis	sulfate transporter	0.0038	0.003	0.5
Echinococcus multilocularis	geminin	0.035	0.0787	0.0746
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.0014	0.0029
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0611	0.1419	0.1419
Trypanosoma cruzi	hypothetical protein, conserved	0.0047	0.0052	0.0052
Mycobacterium ulcerans	carbonic anhydrase	0.1749	0.4173	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1941	0.4637	0.4637
Schistosoma mansoni	hypothetical protein	0.035	0.0787	0.0763
Schistosoma mansoni	carbonic anhydrase-related	0.1941	0.4637	0.4623
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.005	0.0061	0.0061
Echinococcus granulosus	geminin	0.035	0.0787	0.0746
Mycobacterium ulcerans	transferase	0.0078	0.0129	0.0237
Brugia malayi	glutaminase DH11.1	0.0266	0.0584	0.0584
Echinococcus multilocularis	carbonic anhydrase	0.1941	0.4637	0.4613
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0026	0.0026
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0294	0.0651	0.0651
Echinococcus granulosus	alkaline phosphatase	0.0749	0.1752	0.1715
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0066	0.0066
Trichomonas vaginalis	glutaminase, putative	0.0266	0.0584	0.1125
Schistosoma mansoni	glutaminase	0.0266	0.0584	0.0559
Loa Loa (eye worm)	hypothetical protein	0.0131	0.0257	0.0257
Loa Loa (eye worm)	hypothetical protein	0.1941	0.4637	0.4637
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0041	0.004	0.004
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.0014	0.0014
Brugia malayi	latrophilin 2 splice variant baaae	0.0036	0.0026	0.0026
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.0045	0.0045
Loa Loa (eye worm)	hypothetical protein	0.2624	0.629	0.629
Schistosoma mansoni	alkaline phosphatase	0.0749	0.1752	0.1731
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0294	0.0651	0.0651
Schistosoma mansoni	carbonic anhydrase	0.1672	0.3985	0.397
Echinococcus granulosus	intestinal type alkaline phosphatase 1	0.0749	0.1752	0.1715
Mycobacterium ulcerans	hypothetical protein	0.0155	0.0314	0.0685
Schistosoma mansoni	carbonic anhydrase-related	0.1941	0.4637	0.4623
Echinococcus granulosus	carbonic anhydrase	0.1941	0.4637	0.4613
Schistosoma mansoni	alkaline phosphatase	0.0749	0.1752	0.1731
Onchocerca volvulus	Putative sulfate transporter	0.0236	0.051	1
Schistosoma mansoni	hypothetical protein	0.035	0.0787	0.0763
Onchocerca volvulus	Huntingtin homolog	0.0131	0.0257	0.336
Loa Loa (eye worm)	glutaminase 2	0.0266	0.0584	0.0584
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.004	0.004
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0611	0.1419	0.138
Schistosoma mansoni	carbonic anhydrase-related	0.1941	0.4637	0.4623
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0038	0.003	0.003
Trichomonas vaginalis	conserved hypothetical protein	0.1749	0.4173	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0611	0.1419	0.138
Onchocerca volvulus		0.0236	0.051	1
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.1941	0.4637	0.4637
Trypanosoma brucei	hypothetical protein, conserved	0.0047	0.0052	0.0052
Echinococcus granulosus	muscleblind protein	0.016	0.0326	0.0283
Echinococcus multilocularis	alkaline phosphatase	0.0749	0.1752	0.1715
Loa Loa (eye worm)	hypothetical protein	0.016	0.0326	0.0326
Leishmania major	mitochondrial DNA polymerase beta	0.0294	0.0651	0.0651
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0066	0.0066
Loa Loa (eye worm)	hypothetical protein	0.0044	0.0045	0.0045
Plasmodium vivax	sulfate transporter, putative	0.0038	0.003	1
Brugia malayi	hypothetical protein	0.0131	0.0257	0.0257
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0041	0.004	0.004
Leishmania major	carbonic anhydrase family protein, putative	0.1672	0.3985	0.3985
Entamoeba histolytica	acetyltransferase, putative	0.0081	0.0136	0.0213
Wolbachia endosymbiont of Brugia malayi	N-acetylglucosamine-1-phosphate uridyltransferase	0.0081	0.0136	1
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0038	0.003	0.003
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.1941	0.4637	0.4637
Trypanosoma cruzi	hypothetical protein, conserved	0.0047	0.0052	0.0052
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0139	0.0276	0.0276
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0898	0.2114	0.7912
Mycobacterium leprae	Probable transmembrane transport protein	0.0272	0.0599	0.1219
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0038	0.003	0.0066
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.1123	0.2658	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.0326	0.0326
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.0045	0.0045
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0185	0.0387	0.6785
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.0066	0.0066
Leishmania major	DNA polymerase eta, putative	0.0031	0.0014	0.0014
Schistosoma mansoni	hypothetical protein	0.1941	0.4637	0.4623
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0066	0.0066
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.1672	0.3985	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.4 nM	Binding affinity to human CXCR3 receptor	ChEMBL.	24486132

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: CHEMBL3116474

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1834075