TDR Targets

Basic information

Technical information

TDR Targets ID: 1393240
Name: (4-morpholin-4-ylsulfonylphenyl)-(4-pyridin-2 -ylpiperazin-1-yl)methanone
MW: 416.494 | Formula: C20H24N4O4S
H donors: 0 H acceptors: 4 LogP: 1.01 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCOCC1)N1CCN(CC1)c1ccccn1
InChi: 1S/C20H24N4O4S/c25-20(23-11-9-22(10-12-23)19-3-1-2-8-21-19)17-4-6-18(7-5-17)29(26,27)24-13-15-28-16-14-24/h1-8H,9-16H2
InChiKey: FYQQXRVQVPFVEC-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-morpholinosulfonylphenyl)-[4-(2-pyridyl)piperazin-1-yl]methanone
(4-morpholinosulfonylphenyl)-[4-(2-pyridyl)-1-piperazinyl]methanone
T5516943
4-[(4-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}phenyl)sulfonyl]morpholine
MLS000621547
SMR000299719

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	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
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Giardia lamblia	Aldose reductase	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0283	0.3077	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0283	0.3077	0.5
Toxoplasma gondii	aldose reductase, putative	0.0283	0.3077	1
Trypanosoma brucei	aldo-keto reductase, putative	0.0283	0.3077	1
Loa Loa (eye worm)	hypothetical protein	0.0283	0.3077	1
Onchocerca volvulus		0.0283	0.3077	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2104	0.6643
Loa Loa (eye worm)	hypothetical protein	0.0245	0.2603	0.8461
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Mycobacterium tuberculosis	Conserved protein	0.0283	0.3077	0.5
Loa Loa (eye worm)	oxidoreductase	0.0283	0.3077	1
Plasmodium vivax	oxidoreductase, aldo/keto reductase domain containing protein	0.0283	0.3077	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Giardia lamblia	Aldose reductase	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Schistosoma mansoni	pol-related	0.0283	0.3077	1
Leishmania major	aldehyde reductase, putative,oxidoreductase, putative	0.0283	0.3077	1
Loa Loa (eye worm)	oxidoreductase	0.0283	0.3077	1
Plasmodium falciparum	aldo-keto reductase, putative	0.0283	0.3077	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0283	0.3077	0.5
Echinococcus multilocularis	aldo keto reductase	0.0283	0.3077	0.3077
Mycobacterium leprae	Possible oxidoreductase	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Schistosoma mansoni	aldo-keto reductase	0.0283	0.3077	1
Echinococcus granulosus	survival motor neuron protein 1	0.0245	0.2603	0.8461
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Brugia malayi	hypothetical protein	0.0245	0.2603	0.8461
Leishmania major	aldo/keto reductase, putative,aldo/keto reductase family-like protein	0.0283	0.3077	1
Entamoeba histolytica	aldose reductase, putative	0.0283	0.3077	0.5
Schistosoma mansoni	potassium channel beta	0.0283	0.3077	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Mycobacterium leprae	PROBABLE OXIDOREDUCTASE	0.0283	0.3077	0.5
Echinococcus multilocularis	aldo keto reductase	0.0283	0.3077	0.3077
Onchocerca volvulus		0.0283	0.3077	1
Echinococcus multilocularis	geminin	0.0205	0.2104	0.2104
Echinococcus granulosus	aldo keto reductase	0.0283	0.3077	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0283	0.3077	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Leishmania major	prostaglandin f synthase, putative	0.0283	0.3077	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Loa Loa (eye worm)	oxidoreductase	0.0283	0.3077	1
Onchocerca volvulus		0.0283	0.3077	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2104	0.6643
Loa Loa (eye worm)	glutamate-cysteine ligase modifier subunit	0.0283	0.3077	1
Trichomonas vaginalis	conserved hypothetical protein	0.0283	0.3077	0.5
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0283	0.3077	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Echinococcus multilocularis	aldo keto reductase	0.0283	0.3077	0.3077
Echinococcus multilocularis	survival motor neuron protein 1	0.0245	0.2603	0.2603
Trypanosoma brucei	aldo/keto reductase, putative	0.0283	0.3077	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0283	0.3077	0.5
Loa Loa (eye worm)	oxidoreductase	0.0283	0.3077	1
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.005	0.0179	0.0583
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0283	0.3077	1
Entamoeba histolytica	alcohol dehydrogenase, putative	0.0283	0.3077	0.5
Echinococcus granulosus	aldo keto reductase	0.0283	0.3077	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0283	0.3077	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Onchocerca volvulus		0.0283	0.3077	1
Plasmodium vivax	aldehyde reductase, putative	0.0283	0.3077	1
Trichomonas vaginalis	aldo/keto reductase, putative	0.0283	0.3077	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Echinococcus multilocularis	voltage gated potassium channel subunit	0.0283	0.3077	0.3077
Onchocerca volvulus		0.0283	0.3077	1
Entamoeba histolytica	aldose reductase, putative	0.0283	0.3077	0.5
Brugia malayi	NADH-dependent xylose reductase	0.0283	0.3077	1
Mycobacterium ulcerans	hypothetical protein	0.0283	0.3077	0.5
Leishmania major	prostaglandin f2-alpha synthase/D-arabinose dehydrogenase	0.0283	0.3077	1
Trichomonas vaginalis	dihydrodiol dehydrogenase, putative	0.0283	0.3077	0.5
Echinococcus granulosus	geminin	0.0205	0.2104	0.6838
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Echinococcus granulosus	hypothetical protein	0.0283	0.3077	1
Trypanosoma cruzi	aldo/keto reductase, putative	0.0283	0.3077	1
Brugia malayi	glutamate-cysteine ligase modifier subunit	0.0283	0.3077	1
Toxoplasma gondii	oxidoreductase, aldo/keto reductase family protein	0.0283	0.3077	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Trichomonas vaginalis	aldo/keto reductase, putative	0.0283	0.3077	0.5
Echinococcus granulosus	voltage gated potassium channel subunit	0.0283	0.3077	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0283	0.3077	0.5
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Trichomonas vaginalis	aldo-keto reductase, putative	0.0283	0.3077	0.5
Entamoeba histolytica	aldose reductase, putative	0.0283	0.3077	0.5
Trypanosoma cruzi	aldo-keto reductase	0.0283	0.3077	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Echinococcus granulosus	aldo keto reductase	0.0283	0.3077	1
Plasmodium falciparum	aldehyde reductase, putative	0.0283	0.3077	1
Trypanosoma brucei	prostaglandin f synthase	0.0283	0.3077	1
Onchocerca volvulus		0.0283	0.3077	1
Brugia malayi	oxidoreductase, aldo/keto reductase family protein	0.0283	0.3077	1
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1
Toxoplasma gondii	aldo-keto reductase	0.0283	0.3077	1
Schistosoma mansoni	aldo-keto reductase	0.0283	0.3077	1
Leishmania major	aldo-keto reductase-like protein	0.0283	0.3077	1
Echinococcus multilocularis	aldo keto reductase	0.0283	0.3077	0.3077
Mycobacterium ulcerans	oxidoreductase	0.0283	0.3077	0.5
Toxoplasma gondii	aldo/keto reductase family oxidoreductase	0.0283	0.3077	1
Loa Loa (eye worm)	oxidoreductase	0.0283	0.3077	1
Onchocerca volvulus		0.0283	0.3077	1
Trichomonas vaginalis	alcohol dehydrogenase, putative	0.0283	0.3077	0.5
Echinococcus granulosus	aldo keto reductase family 1, member B4	0.0283	0.3077	1
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Echinococcus multilocularis	aldo keto reductase family 1, member B4	0.0283	0.3077	0.3077
Echinococcus granulosus	aldo keto reductase family 1 member B4	0.0283	0.3077	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.4581 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.2643 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	14.7157 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)	= 22.3872 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)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]	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: CHEMBL1529765

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 1393240