TDR Targets

Basic information

Technical information

TDR Targets ID: 865266
Name: 3-(3,5-dimethylphenyl)sulfonyl-6-fluoro-1-met hyl-7-(4-methylpiperazin-1-yl)quinolin-4-one
MW: 443.534 | Formula: C23H26FN3O3S
H donors: 0 H acceptors: 3 LogP: 3.47 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1cc2n(C)cc(c(=O)c2cc1F)S(=O)(=O)c1cc(C)cc(c1)C
InChi: 1S/C23H26FN3O3S/c1-15-9-16(2)11-17(10-15)31(29,30)22-14-26(4)20-13-21(19(24)12-18(20)23(22)28)27-7-5-25(3)6-8-27/h9-14H,5-8H2,1-4H3
InChiKey: WENJVOJPKQCSBG-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

3-(3,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methyl-1-piperazinyl)-4-quinolinone
3-(3,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)-4-quinolone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	Niemann-Pick disease, type C1	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Niemann-Pick C1 protein precursor	Get druggable targets OG5_128206	All targets in OG5_128206
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	ko:K07003 Niemann Pick type C1, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus granulosus	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	expressed conserved protein	Get druggable targets OG5_128206	All targets in OG5_128206
Entamoeba histolytica	Niemann-Pick C1 protein, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus multilocularis	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma mansoni	niemann-pick C1 (NPC1)	Get druggable targets OG5_128206	All targets in OG5_128206
Candida albicans	potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home	Get druggable targets OG5_128206	All targets in OG5_128206
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128206	All targets in OG5_128206
Schistosoma japonicum	Niemann-Pick C1 protein precursor, putative	Get druggable targets OG5_128206	All targets in OG5_128206
Echinococcus granulosus	Niemann Pick C1 protein	Get druggable targets OG5_128206	All targets in OG5_128206
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470

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	fatty acid desaturase, putative	0.1886	1	1
Leishmania major	cyclin	0.0086	0.0202	0.0195
Echinococcus granulosus	Niemann Pick C1 protein	0.017	0.0657	1
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0065	0.0084	0.0077
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0063	0.0073	0.0066
Echinococcus granulosus	aurora kinase A	0.0066	0.0091	0.1286
Trypanosoma cruzi	cyclin 6, putative	0.0086	0.0202	0.0195
Trypanosoma cruzi	fatty acid desaturase, putative	0.1824	0.9659	0.9659
Trypanosoma cruzi	sphingolipid delta 4 desaturase, putative	0.0063	0.0073	0.0066
Onchocerca volvulus		0.1884	0.9989	1
Trypanosoma brucei	sphingolipid delta 4 desaturase, putative	0.0063	0.0073	0.0066
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.0086	0.0202	0.0195
Trichomonas vaginalis	cyclins, putative	0.0059	0.0053	0.0361
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.005	0.0007	0.0006
Entamoeba histolytica	serine/threonine- protein kinase 6 , putative	0.0066	0.0091	0.2246
Trypanosoma brucei	delta-4 fatty acid desaturase	0.0063	0.0073	0.0066
Loa Loa (eye worm)	CMGC/CDK/CDC2 protein kinase	0.005	0.0007	0.0006
Entamoeba histolytica	protein kinase, putative	0.0066	0.0091	0.2246
Loa Loa (eye worm)	fatty acid desaturase	0.0063	0.0073	0.0074
Echinococcus multilocularis	sterol regulatory element binding protein	0.0051	0.001	0.0044
Brugia malayi	CHE-14 protein	0.0051	0.001	0.0003
Trichomonas vaginalis	cyclins, putative	0.0086	0.0202	0.1519
Echinococcus granulosus	Fatty acid desaturase type 1	0.0063	0.0073	0.1011
Trichomonas vaginalis	cyclin B, putative	0.0086	0.0202	0.1519
Echinococcus multilocularis	protein dispatched 1	0.0058	0.0049	0.0648
Loa Loa (eye worm)	CMGC/CDK/CDK5 protein kinase	0.005	0.0007	0.0006
Brugia malayi	Pre-SET motif family protein	0.0251	0.11	0.1134
Trypanosoma cruzi	aurora B kinase, putative	0.0066	0.0091	0.0084
Trichomonas vaginalis	cyclin B, putative	0.0086	0.0202	0.1519
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0086	0.0202	0.0202
Trypanosoma cruzi	cytochrome b5-dependent oleate desaturase	0.0063	0.0073	0.0066
Trichomonas vaginalis	cyclins, putative	0.0086	0.0202	0.1519
Brugia malayi	Fatty acid desaturase family protein	0.0063	0.0073	0.0068
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0121	0.0389	0.1237
Brugia malayi	Niemann-Pick C1 protein precursor	0.0119	0.0379	0.0386
Loa Loa (eye worm)	fatty acid desaturase	0.0063	0.0073	0.0074
Toxoplasma gondii	aurora kinase	0.0066	0.0091	1
Brugia malayi	serine/threonine protein kinase 6	0.0066	0.0091	0.0087
Trypanosoma brucei	mitotic cyclin 6	0.0086	0.0202	0.0195
Loa Loa (eye worm)	FAT-3 protein	0.0625	0.3137	0.325
Echinococcus granulosus	cyclin B	0.0086	0.0202	0.2996
Plasmodium falciparum	serine/threonine protein kinase, putative	0.0066	0.0091	0.0087
Echinococcus multilocularis	aurora kinase A	0.0066	0.0091	0.1286
Plasmodium falciparum	stearoyl-CoA desaturase	0.1822	0.9649	1
Brugia malayi	Fatty acid desaturase family protein	0.0063	0.0073	0.0068
Echinococcus multilocularis	serine:threonine protein kinase 12 B	0.0066	0.0091	0.1286
Leishmania major	fatty acid desaturase, putative	0.0063	0.0073	0.0066
Loa Loa (eye worm)	acyl-CoA desaturase	0.1822	0.9649	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.11	0.1139
Trypanosoma brucei	cytochrome b5-dependent oleate desaturase	0.0063	0.0073	0.0066
Schistosoma mansoni	fatty acid desaturase	0.0627	0.3148	1
Trypanosoma cruzi	fatty acid desaturase, putative	0.0063	0.0073	0.0066
Trichomonas vaginalis	cyclins, putative	0.0086	0.0202	0.1519
Leishmania major	delta-5 fatty acid desaturase	0.0625	0.3137	0.3132
Echinococcus multilocularis	Niemann Pick C1 protein	0.017	0.0657	1
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.0091	0.0652
Echinococcus multilocularis	protein patched	0.0051	0.001	0.0044
Trypanosoma cruzi	cyclin, putative	0.0086	0.0202	0.0195
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0007	0.0023
Entamoeba histolytica	protein kinase domain containing protein	0.0066	0.0091	0.2246
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0063	0.0073	0.1011
Toxoplasma gondii	sphingolipid delta 4 desaturase/c-4 hydroxylase protein des2 family protein	0.0063	0.0073	0.7863
Leishmania major	delta-6 fatty acid desaturase	0.0065	0.0084	0.0077
Trypanosoma brucei	aurora B kinase	0.0066	0.0091	0.0084
Trichomonas vaginalis	conserved hypothetical protein	0.0051	0.001	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0051	0.001	0.0009
Brugia malayi	acyl-CoA desaturase	0.1822	0.9649	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0006	0.0005
Leishmania major	fatty acid desaturase, putative	0.0063	0.0073	0.0066
Echinococcus granulosus	Sphingolipid delta4 desaturase DES1	0.0063	0.0073	0.1011
Trypanosoma cruzi	fatty acid desaturase, putative	0.0063	0.0073	0.0066
Entamoeba histolytica	protein kinase , putative	0.0066	0.0091	0.2246
Schistosoma mansoni	serine/threonine protein kinase	0.005	0.0007	0.0023
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0063	0.0073	0.0066
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0086	0.0202	0.0202
Trichomonas vaginalis	cyclin B, putative	0.0086	0.0202	0.1519
Trypanosoma cruzi	fatty acid desaturase, putative	0.1824	0.9659	0.9659
Brugia malayi	serine/threonine-protein kinase 6	0.0066	0.0091	0.0087
Trichomonas vaginalis	set domain proteins, putative	0.0286	0.1289	1
Loa Loa (eye worm)	AUR protein kinase	0.0066	0.0091	0.0093
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0119	0.0379	1
Echinococcus multilocularis	Peptidase M, neutral zinc metallopeptidases, zinc binding site	0.0063	0.0073	0.1011
Trypanosoma cruzi	delta-4 fatty acid desaturase, putative	0.0065	0.0084	0.0077
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.0091	0.0652
Loa Loa (eye worm)	hypothetical protein	0.0625	0.3137	0.325
Schistosoma mansoni	patched 1	0.0051	0.001	0.0032
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0202	0.0208
Trichomonas vaginalis	cyclin B, putative	0.0086	0.0202	0.1519
Brugia malayi	Delta5 fatty acid desaturase	0.0625	0.3137	0.3246
Entamoeba histolytica	serine/threonine protein kinase 6, putative	0.0066	0.0091	0.2246
Trypanosoma brucei	delta-6 fatty acid desaturase, putative	0.0063	0.0073	0.0066
Entamoeba histolytica	protein kinase, putative	0.0066	0.0091	0.2246
Plasmodium vivax	serine/threonine protein kinase 6, putative	0.0066	0.0091	0.0087
Loa Loa (eye worm)	AUR protein kinase	0.0066	0.0091	0.0093
Brugia malayi	serine/threonine kinase 12	0.0066	0.0091	0.0087
Trichomonas vaginalis	cyclins, putative	0.0086	0.0202	0.1519
Entamoeba histolytica	cyclin, putative	0.0086	0.0202	0.5231
Trypanosoma cruzi	CYC2-like cyclin, putative	0.0086	0.0202	0.0195
Leishmania major	delta-12 fatty acid desaturase	0.0063	0.0073	0.0066
Echinococcus multilocularis	Fatty acid desaturase, type 1	0.0063	0.0073	0.1011
Echinococcus granulosus	Protein patched homolog 1	0.0051	0.001	0.0044
Mycobacterium tuberculosis	Probable conserved membrane protein	0.0065	0.0084	1
Loa Loa (eye worm)	hypothetical protein	0.0119	0.0379	0.0392
Schistosoma mansoni	protein kinase	0.0066	0.0091	0.0288
Onchocerca volvulus		0.0627	0.3148	0.301
Echinococcus multilocularis	cyclin B	0.0086	0.0202	0.2996
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.0091	0.0652
Echinococcus granulosus	sterol regulatory element binding protein	0.0051	0.001	0.0044
Trichomonas vaginalis	AGC family protein kinase	0.0066	0.0091	0.0652
Onchocerca volvulus		0.1884	0.9989	1
Leishmania major	fatty-acid desaturase, putative	0.1886	1	1
Trichomonas vaginalis	cyclin A, putative	0.0086	0.0202	0.1519
Schistosoma mansoni	serine/threonine protein kinase	0.0066	0.0091	0.0288
Mycobacterium ulcerans	hypothetical protein	0.0065	0.0084	1
Echinococcus granulosus	expressed conserved protein	0.0112	0.034	0.5124
Echinococcus multilocularis	Niemann Pick C1 protein	0.0119	0.0379	0.5728
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0063	0.0073	0.0066
Schistosoma mansoni	cyclin B	0.0086	0.0202	0.0641
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0051	0.001	0.0009
Echinococcus granulosus	serine:threonine protein kinase 12 B	0.0066	0.0091	0.1286
Loa Loa (eye worm)	AUR protein kinase	0.0066	0.0091	0.0093
Leishmania major	protein kinase, putative	0.0066	0.0091	0.0084
Giardia lamblia	Aurora kinase	0.0066	0.0091	0.4293
Entamoeba histolytica	serine/threonine- protein kinase 6, putative	0.0066	0.0091	0.2246
Onchocerca volvulus		0.0286	0.1289	0.1111
Echinococcus granulosus	Niemann Pick C1 protein	0.0119	0.0379	0.5728
Echinococcus multilocularis	expressed conserved protein	0.0112	0.034	0.5124
Loa Loa (eye worm)	hypothetical protein	0.0086	0.0202	0.0208
Trypanosoma cruzi	fatty acid desaturase, putative	0.1886	1	1
Plasmodium vivax	stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative	0.1822	0.9649	1
Loa Loa (eye worm)	hypothetical protein	0.0563	0.2796	0.2897
Leishmania major	fatty acid desaturase, putative,sphingolipid delta 4 desaturase, putative	0.0063	0.0073	0.0066
Trypanosoma cruzi	cyclin, putative	0.0086	0.0202	0.0195
Leishmania major	delta-4 fatty acid desaturase	0.0063	0.0073	0.0066
Giardia lamblia	G2/mitotic-specific cyclin B	0.0086	0.0202	1
Loa Loa (eye worm)	hypothetical protein	0.0062	0.0073	0.0074

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.5623 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	= 5.6234 um	PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.3753 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)	23.1093 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)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636]	ChEMBL.	No reference
Potency (functional)	50.1187 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)	125.8925 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	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: CHEMBL1538155
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 865266