TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 536.7 | Formula: C31H37FN2O3S
H donors: 0 H acceptors: 3 LogP: 5.38 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCN(C(=O)Cc1ccc(cc1)S(=O)(=O)C)C1CCN(CC1)CCC(c1ccc(cc1)F)c1ccccc1
InChi: 1S/C31H37FN2O3S/c1-3-34(31(35)23-24-9-15-29(16-10-24)38(2,36)37)28-17-20-33(21-18-28)22-19-30(25-7-5-4-6-8-25)26-11-13-27(32)14-12-26/h4-16,28,30H,3,17-23H2,1-2H3
InChiKey: MQQOONUJSDUZQC-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	chemokine (C-C motif) receptor 2	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
Brugia malayi	Animal haem peroxidase family protein	0.2744	1	1
Brugia malayi	Histone deacetylase family protein	0.1084	0.3845	0.3845
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Trypanosoma cruzi	histone deacetylase, putative	0.1084	0.3845	0.8926
Onchocerca volvulus	Peroxidasin homolog	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	histone deacetylase 6	0.1097	0.3891	0.3891
Schistosoma mansoni	histone deacetylase hda2	0.0518	0.1744	0.1744
Trypanosoma brucei	histone deacetylase, putative	0.1084	0.3845	0.8926
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0492	0.1646	0.1646
Onchocerca volvulus	Chorion peroxidase homolog	0.2744	1	1
Leishmania major	histone deacetylase, putative	0.1205	0.4293	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.1205	0.4293	1
Echinococcus granulosus	protein jagged 1	0.0492	0.1646	0.1646
Loa Loa (eye worm)	TAR-binding protein	0.0066	0.0068	0.0068
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Schistosoma mansoni	notch	0.0492	0.1646	0.1646
Echinococcus granulosus	slit 2 protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	animal heme peroxidase	0.2744	1	1
Schistosoma mansoni	hypothetical protein	0.0492	0.1646	0.1646
Brugia malayi	Peroxidasin	0.2744	1	1
Schistosoma mansoni	hypothetical protein	0.0492	0.1646	0.1646
Onchocerca volvulus		0.2744	1	1
Onchocerca volvulus	Peroxidasin homolog	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Echinococcus multilocularis	neural cadherin	0.0492	0.1646	0.1646
Giardia lamblia	Histone deacetylase	0.1205	0.4293	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0492	0.1646	0.1646
Echinococcus multilocularis	histone deacetylase 1	0.1205	0.4293	0.4293
Echinococcus multilocularis	slit 2 protein	0.0492	0.1646	0.1646
Echinococcus granulosus	histone deacetylase 3	0.1205	0.4293	0.4293
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.1205	0.4293	0.5
Brugia malayi	Histone deacetylase family protein	0.1084	0.3845	0.3845
Plasmodium falciparum	histidine-rich protein II	0.2467	0.8975	1
Toxoplasma gondii	histone deacetylase HDAC1	0.1084	0.3845	0.8926
Loa Loa (eye worm)	histone deacetylase 11	0.0518	0.1744	0.1744
Plasmodium vivax	histone deacetylase, putative	0.0518	0.1744	0.3916
Brugia malayi	EGF-like domain containing protein	0.0492	0.1646	0.1646
Schistosoma mansoni	slit	0.0492	0.1646	0.1646
Brugia malayi	Calcium binding EGF domain containing protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	peroxidasin	0.2744	1	1
Schistosoma mansoni	histone deacetylase 1 2 3	0.0518	0.1744	0.1744
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Brugia malayi	histone deacetylase 1 (HD1)	0.1205	0.4293	0.4293
Echinococcus multilocularis	histone deacetylase 6	0.1084	0.3845	0.3845
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1205	0.4293	0.5
Loa Loa (eye worm)	animal heme peroxidase	0.2744	1	1
Mycobacterium leprae	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD)	0.008	0.012	0.5
Brugia malayi	Calcium binding EGF domain containing protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus granulosus	histone deacetylase 8	0.0518	0.1744	0.1744
Echinococcus granulosus	delta-like protein 1	0.0492	0.1646	0.1646
Schistosoma mansoni	peroxidasin	0.2744	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0068	0.0068
Brugia malayi	EGF-like domain containing protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	histone deacetylase 7A	0.1084	0.3845	0.3845
Brugia malayi	Animal haem peroxidase family protein	0.2744	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.1205	0.4293	0.5
Schistosoma mansoni	notch	0.0492	0.1646	0.1646
Brugia malayi	Animal haem peroxidase family protein	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Echinococcus multilocularis	notch	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Entamoeba histolytica	histone deacetylase, putative	0.1205	0.4293	0.5
Brugia malayi	EGF-like domain containing protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	neurogenic locus notch protein	0.0492	0.1646	0.1646
Brugia malayi	histone deacetylase 3 (HD3)	0.1205	0.4293	0.4293
Echinococcus multilocularis	histone deacetylase	0.1084	0.3845	0.3845
Schistosoma mansoni	notch	0.0492	0.1646	0.1646
Schistosoma mansoni	histone deacetylase	0.1205	0.4293	0.4293
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.1205	0.4293	0.5
Schistosoma mansoni	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	histone deacetylase 6	0.1084	0.3845	0.3845
Brugia malayi	EGF-like domain containing protein	0.0492	0.1646	0.1646
Leishmania major	histone deacetylase, putative	0.1205	0.4293	1
Loa Loa (eye worm)	animal heme peroxidase	0.2744	1	1
Echinococcus granulosus	tar DNA binding protein	0.0066	0.0068	0.0068
Brugia malayi	EGF-like domain containing protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Echinococcus granulosus	peroxidasin	0.2744	1	1
Echinococcus multilocularis	neurogenic locus protein delta	0.0492	0.1646	0.1646
Brugia malayi	TAR-binding protein	0.0066	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Brugia malayi	inosine-5'-monophosphate dehydrogenase family protein	0.008	0.012	0.012
Brugia malayi	Animal haem peroxidase family protein	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.1205	0.4293	0.4293
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Echinococcus granulosus	protein jagged 2	0.0492	0.1646	0.1646
Trypanosoma brucei	histone deacetylase 3	0.1084	0.3845	0.8926
Echinococcus multilocularis	histone deacetylase 8	0.0518	0.1744	0.1744
Schistosoma mansoni	notch	0.0492	0.1646	0.1646
Schistosoma mansoni	histone deacetylase	0.1205	0.4293	0.4293
Echinococcus multilocularis	neurogenic locus notch protein	0.0492	0.1646	0.1646
Wolbachia endosymbiont of Brugia malayi	IMP dehydrogenase	0.008	0.012	0.5
Loa Loa (eye worm)	histone deacetylase 1	0.1205	0.4293	0.4293
Plasmodium vivax	histone deacetylase 1, putative	0.1205	0.4293	1
Echinococcus granulosus	neurogenic locus protein delta	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Schistosoma mansoni	septate junction protein	0.0492	0.1646	0.1646
Mycobacterium tuberculosis	Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase	0.008	0.012	0.5
Echinococcus multilocularis	inosine 5' monophosphate dehydrogenase 2	0.008	0.012	0.012
Toxoplasma gondii	histone deacetylase HDAC3	0.1205	0.4293	1
Schistosoma mansoni	histone deacetylase 4 5	0.1084	0.3845	0.3845
Schistosoma mansoni	hypothetical protein	0.0492	0.1646	0.1646
Schistosoma mansoni	hypothetical protein	0.0492	0.1646	0.1646
Brugia malayi	Histone deacetylase 1	0.1205	0.4293	0.4293
Trypanosoma brucei	histone deacetylase 4	0.1084	0.3845	0.8926
Loa Loa (eye worm)	IMP dehydrogenase 1	0.008	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0566	0.1924	0.1924
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Schistosoma mansoni	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	protein jagged 2	0.0492	0.1646	0.1646
Brugia malayi	notch-like transmembrane receptor	0.0492	0.1646	0.1646
Brugia malayi	Delta serrate ligand family protein	0.0492	0.1646	0.1646
Echinococcus granulosus	protein jagged 1	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Brugia malayi	Cadherin domain containing protein	0.0492	0.1646	0.1646
Trichomonas vaginalis	histone deacetylase, putative	0.1205	0.4293	0.5
Loa Loa (eye worm)	hypothetical protein	0.0518	0.1744	0.1744
Brugia malayi	Blistered cuticle protein 3	0.2744	1	1
Schistosoma mansoni	laminin gamma-3 chain	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	histone deacetylase 3	0.1205	0.4293	0.4293
Echinococcus granulosus	neurogenic locus notch protein	0.0492	0.1646	0.1646
Brugia malayi	EGF-like domain containing protein	0.0492	0.1646	0.1646
Plasmodium vivax	histone deacetylase, putative	0.1084	0.3845	0.893
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.0579	0.197	0.197
Loa Loa (eye worm)	Notch2	0.0492	0.1646	0.1646
Plasmodium falciparum	histidine-rich protein III	0.2467	0.8975	1
Echinococcus granulosus	inosine 5' monophosphate dehydrogenase 2	0.008	0.012	0.012
Plasmodium falciparum	histone deacetylase, putative	0.1084	0.3845	0.4218
Plasmodium falciparum	histone deacetylase 2	0.1084	0.3845	0.4218
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0068	0.0068
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1205	0.4293	0.5
Toxoplasma gondii	EGF family domain-containing protein	0.0492	0.1646	0.3657
Loa Loa (eye worm)	RNA binding protein	0.0066	0.0068	0.0068
Onchocerca volvulus	Peroxidase homolog	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Toxoplasma gondii	histone deacetylase HDAC2	0.1205	0.4293	1
Trypanosoma cruzi	histone deacetylase 1, putative	0.1205	0.4293	1
Echinococcus granulosus	neurogenic locus notch protein 4	0.0492	0.1646	0.1646
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0492	0.1646	0.1646
Echinococcus granulosus	protein jagged 2	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0492	0.1646	0.1646
Plasmodium falciparum	histone deacetylase 1	0.1205	0.4293	0.4723
Schistosoma mansoni	cell polarity protein	0.0492	0.1646	0.1646
Mycobacterium ulcerans	inosine 5'-monophosphate dehydrogenase	0.008	0.012	1
Echinococcus granulosus	histone deacetylase 1	0.1205	0.4293	0.4293
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0492	0.1646	0.1646
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Trypanosoma cruzi	histone deacetylase, putative	0.0518	0.1744	0.389
Onchocerca volvulus	Peroxidase homolog	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	histone deacetylase 3	0.1205	0.4293	0.4293
Loa Loa (eye worm)	notch protein	0.0492	0.1646	0.1646
Trichomonas vaginalis	histone deacetylase, putative	0.1205	0.4293	0.5
Echinococcus granulosus	histone deacetylase 6	0.1097	0.3891	0.3891
Schistosoma mansoni	histone deacetylase 4 5	0.1084	0.3845	0.3845
Echinococcus granulosus	histone deacetylase 6	0.1084	0.3845	0.3845
Brugia malayi	RNA binding protein	0.0066	0.0068	0.0068
Loa Loa (eye worm)	histone deacetylase	0.1084	0.3845	0.3845
Schistosoma mansoni	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus granulosus	neurogenic locus notch protein	0.0492	0.1646	0.1646
Trypanosoma brucei	histone deacetylase 1	0.1205	0.4293	1
Schistosoma mansoni	peroxidasin	0.2744	1	1
Echinococcus granulosus	histone deacetylase	0.1084	0.3845	0.3845
Echinococcus multilocularis	histone deacetylase 7	0.1084	0.3845	0.3845
Trichomonas vaginalis	histone deacetylase, putative	0.1205	0.4293	0.5
Trypanosoma brucei	histone deacetylase 2	0.0518	0.1744	0.389
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.1205	0.4293	0.5
Echinococcus granulosus	fibropellin Ia	0.0492	0.1646	0.1646
Brugia malayi	GCC2 and GCC3 family protein	0.0492	0.1646	0.1646
Schistosoma mansoni	notch	0.0492	0.1646	0.1646
Onchocerca volvulus	Histone deacetylase 10 homolog	0.0518	0.1744	0.0116
Trypanosoma cruzi	histone deacetylase, putative	0.0518	0.1744	0.389
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0068	0.0068
Schistosoma mansoni	histone deacetylase hda2	0.1097	0.3891	0.3891
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Onchocerca volvulus		0.2744	1	1
Onchocerca volvulus	Dual oxidase homolog	0.2744	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0066	0.0068	0.0068
Onchocerca volvulus		0.2744	1	1
Trypanosoma cruzi	histone deacetylase, putative	0.1084	0.3845	0.8926
Plasmodium vivax	histone deacetylase 2, putative	0.1084	0.3845	0.893
Toxoplasma gondii	histone deacetylase HDAC5	0.0518	0.1744	0.389
Brugia malayi	Muscle positioning protein 4	0.0492	0.1646	0.1646
Toxoplasma gondii	histone deacetylase HDAC4	0.0518	0.1744	0.389
Brugia malayi	histone deacetylase 11	0.0518	0.1744	0.1744
Leishmania major	histone deacetylase, putative	0.1084	0.3845	0.8926
Echinococcus multilocularis	protein jagged 1	0.0492	0.1646	0.1646
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0068	0.0068
Loa Loa (eye worm)	blistered cuticle protein 3	0.2744	1	1
Echinococcus granulosus	histone deacetylase 6	0.1084	0.3845	0.3845
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Loa Loa (eye worm)	animal heme peroxidase	0.2744	1	1
Leishmania major	histone deacetylase, putative	0.1084	0.3845	0.8926
Brugia malayi	Animal haem peroxidase family protein	0.2744	1	1
Brugia malayi	RNA recognition motif domain containing protein	0.0066	0.0068	0.0068
Schistosoma mansoni	inosine-5-monophosphate dehydrogenase	0.008	0.012	0.012
Schistosoma mansoni	notch	0.0492	0.1646	0.1646
Echinococcus granulosus	neural cadherin	0.0492	0.1646	0.1646
Brugia malayi	EGF-like domain containing protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	tar DNA binding protein	0.0066	0.0068	0.0068
Brugia malayi	Cadherin domain containing protein	0.0492	0.1646	0.1646
Schistosoma mansoni	tar DNA-binding protein	0.0066	0.0068	0.0068
Echinococcus multilocularis	protein jagged 1	0.0492	0.1646	0.1646
Echinococcus granulosus	notch	0.0492	0.1646	0.1646
Echinococcus granulosus	histone deacetylase 7	0.1084	0.3845	0.3845
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Trypanosoma cruzi	histone deacetylase, putative	0.1084	0.3845	0.8926
Loa Loa (eye worm)	hypothetical protein	0.2744	1	1
Loa Loa (eye worm)	hypothetical protein	0.0492	0.1646	0.1646
Echinococcus multilocularis	fibropellin Ia	0.0492	0.1646	0.1646

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 310 nM	Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells	ChEMBL.	16154744
IC50 (binding)	= 310 nM	Displacement of [125I]-MIP-1 alpha from human C-C chemokine receptor type 5 expressed in CHO cells	ChEMBL.	16154744

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 344996