TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 442.996 | Formula: C26H32ClFN2O
H donors: 0 H acceptors: 1 LogP: 5.7 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N1CCC(CC1)N1CCC(CC1)Cc1ccc(c(c1)F)Cl)Cc1ccccc1C
InChi: 1S/C26H32ClFN2O/c1-19-4-2-3-5-22(19)18-26(31)30-14-10-23(11-15-30)29-12-8-20(9-13-29)16-21-6-7-24(27)25(28)17-21/h2-7,17,20,23H,8-16,18H2,1H3
InChiKey: AOPIAXYQYXZZMC-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 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
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0089	0.1099	0.3645
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0145	0.0145
Onchocerca volvulus		0.0035	0.0145	0.5324
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0038	0.0198	0.7695
Loa Loa (eye worm)	heterochromatin protein 1	0.0069	0.073	0.2391
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0035	0.0145	0.0404
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0145	0.042
Mycobacterium leprae	possible long-chain acyl-CoA synthase	0.0187	0.2819	0.595
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.1099	0.3784
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0145	0.0404
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0145	0.0404
Echinococcus granulosus	chromobox protein 1	0.0069	0.073	0.2482
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.1099	0.3784
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0035	0.0145	0.042
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.1099	0.3784
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.0566	0.1832
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0226	0.3517	0.7503
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	0.1179	0.4064
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0195	0.2971	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Toxoplasma gondii	ABC1 family protein	0.0035	0.0145	1
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.0225	0.07
Treponema pallidum	fructose-bisphosphate aldolase	0.0593	1	0.5
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0593	1	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0133	0.0376
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0089	0.1099	0.3645
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0145	0.0145
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0133	0.0376
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0041	0.025	1
Brugia malayi	Heterochromatin protein 1	0.0069	0.073	0.2391
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD6 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0187	0.2819	0.595
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0388	0.1229
Mycobacterium ulcerans	long-chain-acyl-CoA synthetase	0.0195	0.2971	0.6288
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.025	0.025
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0145	0.0404
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	0.1179	0.4064
Echinococcus granulosus	beta LACTamase domain containing family member	0.0035	0.0145	0.042
Brugia malayi	AMP-binding enzyme family protein	0.0195	0.2971	1
Loa Loa (eye worm)	beta-lactamase	0.0035	0.0145	0.0404
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.073	0.073
Trypanosoma brucei	hypothetical protein, conserved	0.0035	0.0145	0.5
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0133	0.0376
Echinococcus granulosus	long chain fatty acid transport protein 4	0.0189	0.2863	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0145	0.0404
Trichomonas vaginalis	chromobox protein, putative	0.0069	0.073	0.073
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0089	0.1099	0.3784
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0198	0.0198
Brugia malayi	jmjC domain containing protein	0.0094	0.1179	0.3915
Echinococcus multilocularis	long chain fatty acid transport protein 4	0.0189	0.2863	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0133	0.0362
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0189	0.2863	1
Schistosoma mansoni	chromobox protein	0.0069	0.073	0.2482
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.0838	0.2862
Trichomonas vaginalis	chromobox protein, putative	0.0041	0.025	0.025
Brugia malayi	beta-lactamase family protein	0.0035	0.0145	0.0404
Trichomonas vaginalis	penicillin-binding protein, putative	0.0035	0.0145	0.0145
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0035	0.0145	0.0404
Schistosoma mansoni	chromobox protein	0.0069	0.073	0.2482
Trypanosoma cruzi	fatty acid transporter protein-like, putative	0.0189	0.2863	1
Onchocerca volvulus		0.0035	0.0145	0.5324
Schistosoma mansoni	FFA transport protein	0.0189	0.2863	1
Giardia lamblia	Fructose-bisphosphate aldolase	0.0593	1	1
Echinococcus granulosus	chromobox protein 1	0.0069	0.073	0.2482
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.029	0.4639	1
Brugia malayi	jmjC domain containing protein	0.0035	0.0133	0.0362
Trichomonas vaginalis	conserved hypothetical protein	0.0038	0.0198	0.0198
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0133	0.0376
Echinococcus multilocularis	chromobox protein 1	0.0069	0.073	0.2482
Brugia malayi	beta-lactamase family protein	0.0035	0.0145	0.0404
Brugia malayi	chromobox protein homolog 3	0.0038	0.0198	0.0584
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0145	0.0145
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0593	1	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0145	0.0404
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.029	0.4639	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0145	0.0404
Trichomonas vaginalis	esterase, putative	0.0035	0.0145	0.0145
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0089	0.1099	0.3784
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0198	0.0584
Onchocerca volvulus		0.0035	0.0145	0.5324
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.1099	0.3784
Plasmodium vivax	hypothetical protein, conserved	0.0035	0.0145	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0026	0.5
Loa Loa (eye worm)	hypothetical protein	0.003	0.0052	0.0086
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.029	0.4639	1
Leishmania major	fatty acid transporter protein-like protein	0.0187	0.2819	1
Brugia malayi	beta-lactamase	0.0035	0.0145	0.0404
Echinococcus multilocularis	chromobox protein 1	0.0069	0.073	0.2482
Echinococcus granulosus	jumonji domain containing protein	0.004	0.0225	0.07
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0035	0.0145	0.042
Onchocerca volvulus		0.003	0.0052	0.1137
Trichomonas vaginalis	D-aminoacylase, putative	0.0035	0.0145	0.0145
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0089	0.1099	0.3784

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 191 nM	In vitro binding affinity of the compound against C-C chemokine receptor type 3 expressing in rat Y3 cell line	ChEMBL.	15713390
Ki (binding)	= 191 nM	In vitro binding affinity of the compound against C-C chemokine receptor type 3 expressing in rat Y3 cell line	ChEMBL.	15713390

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 317184