TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 606.413 | Formula: C30H32Cl4N4O
H donors: 1 H acceptors: 2 LogP: 7.61 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)CN1CCC(CC1)C1CCN(CC1)c1ncc(cc1Cl)C(=O)NCc1ccc(c(c1)Cl)Cl
InChi: 1S/C30H32Cl4N4O/c31-25-4-1-20(2-5-25)19-37-11-7-22(8-12-37)23-9-13-38(14-10-23)29-28(34)16-24(18-35-29)30(39)36-17-21-3-6-26(32)27(33)15-21/h1-6,15-16,18,22-23H,7-14,17,19H2,(H,36,39)
InChiKey: NIBPZSMLIVDUPL-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-X-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
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0073	0.1321	1
Echinococcus granulosus	short transient receptor potential channel 6	0.0064	0.1026	0.1026
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0073	0.1321	1
Brugia malayi	beta-lactamase family protein	0.0036	0.0122	0.0137
Brugia malayi	Transient-receptor-potential like protein	0.0036	0.0125	0.014
Echinococcus multilocularis	methyl CpG binding domain protein 2	0.0038	0.0203	0.0203
Schistosoma mansoni	alpha glucosidase	0.0036	0.012	0.012
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0049	0.0544	0.0544
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0036	0.012	0.012
Schistosoma mansoni	hypothetical protein	0.0049	0.0544	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0096	0.206	0.206
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0122	0.0122
Schistosoma mansoni	hypothetical protein	0.0049	0.0544	0.0544
Schistosoma mansoni	hypothetical protein	0.0106	0.2374	0.2374
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.063	0.0817
Loa Loa (eye worm)	hypothetical protein	0.0033	0.0021	0.0021
Echinococcus multilocularis	short transient receptor potential channel 6	0.0064	0.1026	0.1026
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0922	0.0922
Echinococcus granulosus	transient receptor potential ion channel A	0.0094	0.1977	0.1977
Schistosoma mansoni	alpha-glucosidase	0.0139	0.344	0.344
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0343	1	1
Echinococcus granulosus	zinc finger protein	0.0044	0.0386	0.0386
Echinococcus granulosus	GPCR family 2	0.0049	0.0544	0.0544
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0049	0.0544	0.0544
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0122	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0544	0.0544
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0038	0.0203	0.0203
Echinococcus multilocularis	GPCR, family 2	0.0049	0.0544	0.0544
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0073	0.1321	1
Schistosoma mansoni	alpha-glucosidase	0.0139	0.344	0.344
Echinococcus granulosus	histone lysine methyltransferase setb	0.0038	0.0203	0.0203
Echinococcus granulosus	transient receptor potential gamma protein	0.0097	0.208	0.208
Echinococcus granulosus	TRP transient receptor potential channel	0.0036	0.0125	0.0125
Brugia malayi	RNA, U transporter 1	0.0091	0.1906	0.2148
Loa Loa (eye worm)	PHD-finger family protein	0.0047	0.0463	0.0463
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0049	0.0544	0.0544
Schistosoma mansoni	transient receptor potential channel	0.0097	0.208	0.208
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0122	0.0137
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0122	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0122	0.0122
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0055	0.0726	0.0971
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0055	0.0726	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0049	0.0544	0.0613
Brugia malayi	AMP-binding enzyme family protein	0.0073	0.1321	0.1489
Leishmania major	4-coumarate:coa ligase-like protein	0.0073	0.1321	1
Schistosoma mansoni	transient receptor potential channel	0.0064	0.1026	0.1026
Brugia malayi	RNA binding protein	0.0063	0.0999	0.1126
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.6346	1
Trypanosoma brucei	glucosidase, putative	0.0036	0.012	0.9861
Brugia malayi	beta-lactamase family protein	0.0036	0.0122	0.0137
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.4164	0.4164
Brugia malayi	latrophilin 2 splice variant baaae	0.0106	0.2374	0.2676
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0162	0.4164	0.4164
Echinococcus granulosus	fetal alzheimer antigen falz	0.0051	0.0602	0.0602
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0122	1
Echinococcus granulosus	tar DNA binding protein	0.0063	0.0999	0.0999
Loa Loa (eye worm)	transcription factor SMAD2	0.0133	0.3246	0.3246
Trichomonas vaginalis	esterase, putative	0.0036	0.0122	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0133	0.3246	0.3246
Echinococcus multilocularis	short transient receptor potential channel 6	0.0064	0.1026	0.1026
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0038	0.0203	0.0203
Schistosoma mansoni	hypothetical protein	0.0343	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0122	0.0122
Trypanosoma brucei	ISWI complex protein	0.0035	0.0076	0.627
Echinococcus granulosus	neutral alpha glucosidase AB	0.0036	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1321	0.1321
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0122	0.0122
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0051	0.0602	0.0602
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0726	0.0726
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0073	0.1321	0.1927
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0155	0.3952	0.4455
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0036	0.012	0.9861
Schistosoma mansoni	hypothetical protein	0.0035	0.0076	0.0076
Schistosoma mansoni	zinc finger protein	0.0035	0.0076	0.0076
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0036	0.012	0.012
Brugia malayi	Bromodomain containing protein	0.0086	0.1745	0.1967
Echinococcus granulosus	methyl CpG binding domain protein 2	0.0038	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0203	0.0203
Echinococcus multilocularis	zinc finger protein	0.0044	0.0386	0.0386
Leishmania major	alpha glucosidase II subunit, putative	0.0036	0.012	0.035
Schistosoma mansoni	transient receptor potential channel 4	0.0097	0.208	0.208
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0073	0.1321	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0999	0.0999
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0999	0.0999
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0038	0.0203	0.0203
Onchocerca volvulus		0.0073	0.1321	0.648
Loa Loa (eye worm)	RNA binding protein	0.0063	0.0999	0.0999
Schistosoma mansoni	hypothetical protein	0.0049	0.0544	0.0544
Loa Loa (eye worm)	hypothetical protein	0.0308	0.8872	0.8872
Schistosoma mansoni	bromodomain containing protein	0.0143	0.3557	0.3557
Echinococcus multilocularis	transient receptor potential ion channel A	0.0094	0.1977	0.1977
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0038	0.0203	0.0203
Echinococcus multilocularis	transient receptor potential gamma protein	0.0097	0.208	0.208
Echinococcus granulosus	lysosomal alpha glucosidase	0.0162	0.4164	0.4164
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0122	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0081	0.1573	0.1573
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.012	0.9626
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0073	0.1321	0.1927
Loa Loa (eye worm)	bromodomain containing protein	0.004	0.0248	0.0248
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0122	0.0122
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0122	0.0122
Loa Loa (eye worm)	hypothetical protein	0.0097	0.208	0.208
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0726	0.0726
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0202	0.5464	0.5464
Brugia malayi	PHD-finger family protein	0.0056	0.0773	0.0872
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0162	0.4164	0.4694
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0308	0.8872	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0073	0.1321	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0081	0.1573	0.1573
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0073	0.1321	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0726	0.0726
Entamoeba histolytica	acyl-coA synthetase, putative	0.0073	0.1321	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0073	0.1321	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0055	0.0726	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.0999	0.0999
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0999	0.0999
Leishmania major	4-coumarate:coa ligase-like protein	0.0073	0.1321	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0122	0.0122
Mycobacterium ulcerans	acyl-CoA synthetase	0.0073	0.1321	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.0999	0.0999
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.063	0.0817
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0125	0.0125
Onchocerca volvulus		0.0094	0.1973	1
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0726	0.0726
Brugia malayi	TAR-binding protein	0.0063	0.0999	0.1126
Leishmania major	hypothetical protein, conserved	0.0036	0.0122	0.0364
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0038	0.0203	0.0203
Loa Loa (eye worm)	hypothetical protein	0.0087	0.175	0.175
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0999	0.0999
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0122	0.0122
Mycobacterium ulcerans	acyl-CoA synthetase	0.0073	0.1321	1
Schistosoma mansoni	hypothetical protein	0.0049	0.0544	0.0544
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0122	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.0999	0.0999
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.063	0.0817
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0122	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0036	0.012	0.0135
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0052	0.063	0.0817
Schistosoma mansoni	zinc finger protein	0.0044	0.0386	0.0386
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0122	0.1674
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.0999	0.0999
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0726	0.0726
Toxoplasma gondii	ABC1 family protein	0.0036	0.0122	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0155	0.3952	0.3952
Brugia malayi	beta-lactamase	0.0036	0.0122	0.0137
Plasmodium falciparum	acyl-CoA synthetase	0.0055	0.0726	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.4096	0.4096
Echinococcus multilocularis	TRP (transient receptor potential) channel	0.0036	0.0125	0.0125
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1321	0.1321
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0122	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0073	0.1321	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0122	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0055	0.0726	0.5038
Loa Loa (eye worm)	hypothetical protein	0.0073	0.1321	0.1321
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0122	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0073	0.1321	1
Echinococcus multilocularis	snurportin 1	0.0343	1	1
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0135	0.3297	0.3297
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0202	0.5464	0.5464
Brugia malayi	AMP-binding enzyme family protein	0.0073	0.1321	0.1489
Echinococcus granulosus	short transient receptor potential channel 6	0.0064	0.1026	0.1026
Brugia malayi	Bromodomain containing protein	0.0169	0.4407	0.4967
Schistosoma mansoni	transient receptor potential channel	0.0064	0.1026	0.1026
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1921	0.1921
Brugia malayi	AMP-binding enzyme family protein	0.0073	0.1321	0.1489
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0122	0.0122
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0162	0.4164	0.4164
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.012	0.9626
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0051	0.0602	0.0602
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0135	0.3297	0.3297
Schistosoma mansoni	hypothetical protein	0.0047	0.0463	0.0463
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.0999	0.1126
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0049	0.0544	0.0613
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0073	0.1321	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0122	0.0122
Mycobacterium ulcerans	hypothetical protein	0.0073	0.1321	1
Brugia malayi	MH2 domain containing protein	0.0133	0.3246	0.3658
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2374	0.2374
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0122	0.0122

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.7 uM	Displacement of 125I-IP10 from recombinant human CXCR3 receptor expressed in Ba/F3 cell membrane after 1 to 4 hrs by scintillation counting	ChEMBL.	19647429

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: CHEMBL570958

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 1067086