TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 549.724 | Formula: C31H39N3O4S
H donors: 0 H acceptors: 3 LogP: 5.59 Rotable bonds: 13
Rule of 5 violations (Lipinski): 2
SMILES: CCN(C(=O)Oc1ccccc1)C1CCN(CC1)CC[C@@H](c1ccccc1)CN(S(=O)(=O)c1ccccc1)C
InChi: 1S/C31H39N3O4S/c1-3-34(31(35)38-29-15-9-5-10-16-29)28-20-23-33(24-21-28)22-19-27(26-13-7-4-8-14-26)25-32(2)39(36,37)30-17-11-6-12-18-30/h4-18,27-28H,3,19-25H2,1-2H3/t27-/m1/s1
InChiKey: IEWHJUCUTWJJSZ-HHHXNRCGSA-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
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0033	0.0009	0.0021
Brugia malayi	hypothetical protein	0.0714	0.164	0.3679
Brugia malayi	MH1 domain containing protein	0.0065	0.0087	0.0195
Brugia malayi	MH1 domain containing protein	0.0036	0.0017	0.0037
Echinococcus granulosus	lysosome membrane protein 2	0.1891	0.4458	1
Schistosoma mansoni	hypothetical protein	0.0111	0.0196	0.044
Leishmania major	alpha glucosidase II subunit, putative	0.0042	0.003	0.254
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0361	0.0795	0.1784
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0017	0.0037
Brugia malayi	hypothetical protein	0.0048	0.0044	0.0099
Entamoeba histolytica	hypothetical protein	0.0148	0.0284	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0031	0.0003	0.0008
Echinococcus granulosus	GPCR family 2	0.0111	0.0196	0.044
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0237	0.0497	0.1114
Brugia malayi	Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1	0.0034	0.0012	0.0027
Plasmodium vivax	ataxin-2 like protein, putative	0.0074	0.0107	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0237	0.0497	0.1114
Schistosoma mansoni	hypothetical protein	0.0111	0.0196	0.044
Echinococcus granulosus	CD36 class B scavenger receptor	0.1891	0.4458	1
Loa Loa (eye worm)	hypothetical protein	0.1891	0.4458	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0074	0.0107	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0351	0.0771	0.173
Loa Loa (eye worm)	transcription factor SMAD2	0.0961	0.2232	0.5007
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.003	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0042	0.003	1
Echinococcus multilocularis	expressed protein	0.0034	0.0012	0.0012
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0188	0.038	0.0852
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0003	0.0003
Schistosoma mansoni	hypothetical protein	0.1516	0.356	0.7985
Entamoeba histolytica	hypothetical protein	0.0148	0.0284	1
Echinococcus granulosus	expressed protein	0.0034	0.0012	0.0027
Toxoplasma gondii	LsmAD domain-containing protein	0.0074	0.0107	1
Loa Loa (eye worm)	pax transcription factor protein 2	0.0969	0.2251	0.505
Schistosoma mansoni	transcription factor LCR-F1	0.0148	0.0284	0.0638
Brugia malayi	hypothetical protein	0.0148	0.0284	0.0638
Brugia malayi	Pax transcription factor protein 2	0.0969	0.2251	0.505
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.003	1
Brugia malayi	N-terminal motif family protein	0.0361	0.0795	0.1784
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0148	0.0284	0.0638
Schistosoma mansoni	scavenger receptor class B type-2 (sr-B2)	0.1891	0.4458	1
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0033	0.0009	0.0009
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0065	0.0087	0.0087
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0111	0.0196	0.0196
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0031	0.0003	0.0003
Brugia malayi	MH2 domain containing protein	0.0961	0.2232	0.5007
Loa Loa (eye worm)	hypothetical protein	0.0714	0.164	0.3679
Trypanosoma brucei	glucosidase, putative	0.0042	0.003	0.254
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase/rotamase, putative	0.0033	0.001	0.063
Loa Loa (eye worm)	hypothetical protein	0.0361	0.0795	0.1784
Schistosoma mansoni	CD36-like class B scavenger receptor	0.1891	0.4458	1
Schistosoma mansoni	hypothetical protein	0.0111	0.0196	0.044
Onchocerca volvulus		0.0969	0.2251	0.505
Loa Loa (eye worm)	MH2 domain-containing protein	0.0065	0.0087	0.0195
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0031	0.0003	0.5
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0042	0.003	1
Entamoeba histolytica	hypothetical protein	0.0148	0.0284	1
Brugia malayi	MH2 domain containing protein	0.0065	0.0087	0.0195
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0065	0.0087	0.0087
Echinococcus multilocularis	geminin	0.1516	0.356	0.356
Echinococcus granulosus	CD36 class B scavenger receptor	0.1891	0.4458	1
Schistosoma mansoni	smad1 5 8 and	0.0065	0.0087	0.0195
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0188	0.038	0.038
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0042	0.003	0.0719
Schistosoma mansoni	rotamase	0.0034	0.0012	0.0027
Loa Loa (eye worm)	nuclear factor I	0.0036	0.0017	0.0037
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0237	0.0497	0.1114
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0042	0.003	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0065	0.0087	0.0195
Schistosoma mansoni	Smad4	0.0065	0.0087	0.0195
Echinococcus granulosus	geminin	0.1516	0.356	0.7985
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0042	0.003	0.0067
Loa Loa (eye worm)	hypothetical protein	0.0714	0.164	0.3679
Brugia malayi	MH2 domain containing protein	0.0065	0.0087	0.0195
Echinococcus multilocularis	CD36 class B scavenger receptor	0.1891	0.4458	0.4458
Brugia malayi	latrophilin 2 splice variant baaae	0.024	0.0505	0.1133
Loa Loa (eye worm)	hypothetical protein	0.1891	0.4458	1
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0042	0.003	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0111	0.0196	0.044
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.003	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.003	1
Brugia malayi	CD36 family protein	0.1891	0.4458	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0042	0.003	0.0067
Schistosoma mansoni	hypothetical protein	0.024	0.0505	0.1133
Echinococcus multilocularis	CD36 class B scavenger receptor	0.1891	0.4458	0.4458
Toxoplasma gondii	peptidylprolyl isomerase	0.0033	0.001	0.063
Loa Loa (eye worm)	MH2 domain-containing protein	0.0961	0.2232	0.5007
Schistosoma mansoni	alpha-glucosidase	0.0162	0.0317	0.0711
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0003	0.0003
Brugia malayi	Isocitrate dehydrogenase	0.0031	0.0003	0.0008
Loa Loa (eye worm)	Pin1-type peptidyl-prolyl cis-trans isomerase	0.0034	0.0012	0.0027
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.003	0.254
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.001	0.063
Trypanosoma cruzi	PAB1-binding protein , putative	0.0074	0.0107	1
Brugia malayi	hypothetical protein	0.0074	0.0107	0.0239
Schistosoma mansoni	alpha-glucosidase	0.0162	0.0317	0.0711
Echinococcus granulosus	lysosomal alpha glucosidase	0.0188	0.038	0.0852
Plasmodium falciparum	ataxin-2 like protein, putative	0.0074	0.0107	1
Onchocerca volvulus	Lysosome membrane protein 2 homolog	0.1891	0.4458	1
Echinococcus multilocularis	microtubule associated protein 2	0.0795	0.1835	0.1835
Loa Loa (eye worm)	hypothetical protein	0.0351	0.0771	0.173
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0237	0.0497	0.1114
Brugia malayi	MH1 domain containing protein	0.0036	0.0017	0.0037
Onchocerca volvulus		0.0109	0.019	0.0426
Trichomonas vaginalis	rotamase, putative	0.0034	0.0012	0.0979
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0107	0.0239
Brugia malayi	MH1 domain containing protein	0.0065	0.0087	0.0195
Echinococcus multilocularis	isocitrate dehydrogenase	0.0031	0.0003	0.0003
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0042	0.003	0.003
Loa Loa (eye worm)	hypothetical protein	0.1891	0.4458	1
Echinococcus granulosus	microtubule associated protein 2	0.0795	0.1835	0.4116
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0188	0.038	0.0852
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0042	0.003	0.254
Schistosoma mansoni	CD36-like class B scavenger receptor	0.1891	0.4458	1
Brugia malayi	hypothetical protein	0.0714	0.164	0.3679
Loa Loa (eye worm)	hypothetical protein	0.024	0.0505	0.1133
Echinococcus multilocularis	lysosome membrane protein 2	0.1891	0.4458	0.4458
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0111	0.0196	0.044
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0065	0.0087	0.0195
Plasmodium falciparum	ataxin-2 like protein, putative	0.0074	0.0107	1
Leishmania major	hypothetical protein, conserved	0.0074	0.0107	1
Leishmania major	peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative	0.0033	0.001	0.063
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0031	0.0003	0.0008
Schistosoma mansoni	microtubule-associated protein tau	0.0795	0.1835	0.4116
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0111	0.0196	0.0196
Brugia malayi	isocitrate dehydrogenase	0.0031	0.0003	0.0008
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0031	0.0003	0.0008
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0188	0.038	0.038
Schistosoma mansoni	hypothetical protein	0.0033	0.0009	0.0021
Loa Loa (eye worm)	Smad1	0.0065	0.0087	0.0195
Trichomonas vaginalis	alpha-glucosidase, putative	0.0042	0.003	1
Echinococcus granulosus	smad	0.0065	0.0087	0.0195
Brugia malayi	Smad1	0.0065	0.0087	0.0195
Schistosoma mansoni	smad1 5 8 and	0.0065	0.0087	0.0195
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.003	0.254
Echinococcus multilocularis	CD36 class B scavenger receptor	0.1891	0.4458	0.4458
Schistosoma mansoni	alpha glucosidase	0.0042	0.003	0.0067
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0351	0.0771	0.173
Loa Loa (eye worm)	MH1 domain-containing protein	0.0065	0.0087	0.0195
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase	0.0033	0.001	0.063
Schistosoma mansoni	smad	0.0065	0.0087	0.0195
Echinococcus granulosus	CD36 class B scavenger receptor	0.1891	0.4458	1
Echinococcus multilocularis	smad	0.0065	0.0087	0.0087
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0237	0.0497	0.1114
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0237	0.0497	0.0497
Echinococcus granulosus	Smad4	0.0065	0.0087	0.0195
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0237	0.0497	0.1114
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0111	0.0196	0.044
Trichomonas vaginalis	conserved hypothetical protein	0.0034	0.0012	0.0979
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0031	0.0003	0.0003
Echinococcus granulosus	CD36 class B scavenger receptor	0.1891	0.4458	1
Echinococcus multilocularis	GPCR, family 2	0.0111	0.0196	0.0196
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0351	0.0771	0.173
Echinococcus multilocularis	CD36 class B scavenger receptor	0.1891	0.4458	0.4458
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0111	0.0196	0.044
Trypanosoma brucei	PAB1-binding protein , putative	0.0074	0.0107	1
Echinococcus granulosus	mothers against decapentaplegic 5	0.0065	0.0087	0.0195
Schistosoma mansoni	smad1 5 8 and	0.0065	0.0087	0.0195
Schistosoma mansoni	hypothetical protein	0.0148	0.0284	0.0638
Loa Loa (eye worm)	hypothetical protein	0.0714	0.164	0.3679
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0148	0.0284	0.0284
Echinococcus multilocularis	Smad4	0.0065	0.0087	0.0087
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0237	0.0497	0.1114
Echinococcus granulosus	neutral alpha glucosidase AB	0.0042	0.003	0.0067
Schistosoma mansoni	hypothetical protein	0.1516	0.356	0.7985
Echinococcus granulosus	CD36 class B scavenger receptor	0.1891	0.4458	1
Schistosoma mansoni	hypothetical protein	0.0111	0.0196	0.044
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0042	0.003	0.0719
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0237	0.0497	0.0497
Echinococcus multilocularis	CD36 class B scavenger receptor	0.1891	0.4458	0.4458
Schistosoma mansoni	cd36 antigen	0.0714	0.164	0.3679
Brugia malayi	Latrophilin receptor protein 2	0.0111	0.0196	0.044
Entamoeba histolytica	hypothetical protein	0.0148	0.0284	1
Loa Loa (eye worm)	hypothetical protein	0.0111	0.0196	0.044

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8	Antagonist activity at Homo sapiens (human) CCR5 receptor	ChEMBL.	No reference
IC50 (binding)	= 10 nM	Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells	ChEMBL.	11549450
IC50 (binding)	= 10 nM	Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells	ChEMBL.	11549450
IC95 (functional)	0 uM	Antiviral activity in PBMC cell-based assay using R5 HIV-1 viral isolate YU-2; Not determined.	ChEMBL.	11549450

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: CHEMBL311532

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 137067