TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 556.27 | Formula: C27H18Cl4N4O
H donors: 0 H acceptors: 3 LogP: 8.2 Rotable bonds: 5
Rule of 5 violations (Lipinski): 2
SMILES: Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)c1nnc(o1)C1(CC1)c1ccc(cc1)Cl
InChi: 1S/C27H18Cl4N4O/c1-15-23(25-32-33-26(36-25)27(12-13-27)17-4-8-19(29)9-5-17)34-35(22-11-10-20(30)14-21(22)31)24(15)16-2-6-18(28)7-3-16/h2-11,14H,12-13H2,1H3
InChiKey: LZZPTPHTFIIUMF-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
Rattus norvegicus	Cannabinoid CB1 receptor	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
Trypanosoma cruzi	extracellular receptor, putative	0.0069	0.051	1
Echinococcus granulosus	atrial natriuretic peptide receptor	0.0069	0.051	0.0449
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0134	0.0078
Brugia malayi	metabotropic glutamate receptor subtype 5a (mGluR5a), putative	0.0667	0.7287	0.9028
Brugia malayi	jmjC domain containing protein	0.0098	0.0833	0.1032
Loa Loa (eye worm)	jmjC domain-containing protein	0.0036	0.0134	0.0134
Echinococcus multilocularis	receptor type guanylyl cyclase	0.0069	0.051	0.0449
Schistosoma mansoni	protein kinase	0.0069	0.051	0.0488
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.0303	0.0303
Echinococcus multilocularis	metabotropic glutamate receptor 2	0.0617	0.6717	0.6696
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0256	0.0317
Echinococcus multilocularis	nmda type glutamate receptor	0.0069	0.051	0.0449
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0063	1
Echinococcus granulosus	receptor type guanylyl cyclase	0.0069	0.051	0.0449
Schistosoma mansoni	hypothetical protein	0.012	0.108	0.1111
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0256	0.0194
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0069	0.051	0.051
Plasmodium vivax	hypothetical protein, conserved	0.003	0.0063	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0256	0.0194
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.083	0.9132	0.9126
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0069	0.051	0.0449
Toxoplasma gondii	PHD-finger domain-containing protein	0.003	0.0063	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0	0.5
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0069	0.051	0.0449
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0098	0.0833	0.0774
Onchocerca volvulus	Alhambra homolog	0.003	0.0063	0.0585
Loa Loa (eye worm)	hypothetical protein	0.0069	0.051	0.051
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0069	0.051	0.0449
Brugia malayi	Receptor family ligand binding region containing protein	0.0189	0.1864	0.231
Loa Loa (eye worm)	hypothetical protein	0.0069	0.051	0.051
Echinococcus multilocularis	atrial natriuretic peptide receptor	0.0069	0.051	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0069	0.051	0.051
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.0134	0.0072
Trypanosoma brucei	PAB1-binding protein , putative	0.0026	0.0017	0.5
Brugia malayi	PHD-finger family protein	0.003	0.0063	0.0078
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0256	0.021
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0256	0.021
Echinococcus granulosus	jumonji domain containing protein	0.0042	0.0196	0.0133
Loa Loa (eye worm)	metabotropic glutamate receptor 8	0.0069	0.051	0.051
Brugia malayi	Metabotropic glutamate receptor precursor.	0.0736	0.8071	1
Brugia malayi	hypothetical protein	0.0069	0.051	0.0632
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0069	0.051	0.0449
Brugia malayi	metabotropic glutamate receptor type 2	0.0359	0.3793	0.47
Echinococcus multilocularis	metabotropic glutamate receptor 5	0.0906	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.0303	0.0376
Schistosoma mansoni	jumonji domain containing protein	0.0078	0.0605	0.0592
Echinococcus granulosus	tyrosine kinase	0.0069	0.051	0.0449
Leishmania major	hypothetical protein, conserved	0.0026	0.0017	0.0341
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0069	0.051	0.0449
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0069	0.051	0.051
Brugia malayi	Guanylyl cyclase protein 23	0.0069	0.051	0.0632
Loa Loa (eye worm)	hypothetical protein	0.0035	0.012	0.012
Loa Loa (eye worm)	hypothetical protein	0.0069	0.051	0.051
Leishmania major	extracellular receptor, putative	0.0069	0.051	1
Brugia malayi	hypothetical protein	0.0026	0.0017	0.0022
Loa Loa (eye worm)	hypothetical protein	0.0069	0.051	0.051
Loa Loa (eye worm)	glutamate receptor	0.029	0.3008	0.3008
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0017	0.0017
Echinococcus granulosus	glutamate receptor 2	0.0069	0.051	0.0449
Brugia malayi	Bromodomain containing protein	0.003	0.0063	0.0078
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0305	0.0305
Brugia malayi	Receptor family ligand binding region containing protein	0.0069	0.051	0.0632
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0256	0.021
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.0069	0.051	0.0449
Loa Loa (eye worm)	hypothetical protein	0.0189	0.1864	0.1864
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0303	0.0303
Echinococcus multilocularis	glutamate receptor 2	0.0069	0.051	0.0449
Echinococcus multilocularis	GPCR, family 3, C terminal	0.012	0.108	0.1023
Entamoeba histolytica	hypothetical protein	0.0069	0.051	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.0303	0.0376
Schistosoma mansoni	hypothetical protein	0.0035	0.012	0.0062
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0256	0.0194
Onchocerca volvulus	Atrial natriuretic peptide receptor 3 homolog	0.0069	0.051	0.4721
Echinococcus granulosus	glutamate receptor 2	0.0069	0.051	0.0449
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.012	0.0149
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0069	0.051	0.0449
Loa Loa (eye worm)	glutamate receptor	0.0736	0.8071	0.8071
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0906	1	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0	0.5
Loa Loa (eye worm)	receptor family ligand binding region containing protein	0.0189	0.1864	0.1864
Schistosoma mansoni	glutamate receptor NMDA	0.0069	0.051	0.0488
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0036	0.0134	0.0078
Echinococcus granulosus	lysine specific demethylase 5A	0.0036	0.0134	0.0072
Schistosoma mansoni	tyrosine kinase	0.0069	0.051	0.0488
Schistosoma mansoni	metabotropic glutamate receptor	0.0617	0.6717	0.727
Onchocerca volvulus		0.0069	0.051	0.4721
Echinococcus granulosus	nmda type glutamate receptor	0.0069	0.051	0.0449
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0069	0.051	0.051
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0256	0.0256
Plasmodium falciparum	phd finger protein, putative	0.003	0.0063	1
Loa Loa (eye worm)	PHD-finger family protein	0.003	0.0063	0.0063
Loa Loa (eye worm)	hypothetical protein	0.003	0.0063	0.0063
Loa Loa (eye worm)	jmjC domain-containing protein	0.0062	0.0423	0.0423
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.012	0.108	0.1338
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0256	0.0194
Onchocerca volvulus	Metabotropic glutamate receptor homolog	0.012	0.108	1
Onchocerca volvulus	Poor gastrulation protein homolog	0.012	0.108	1
Brugia malayi	metabotropic GABA-B receptor subtype 2	0.0069	0.051	0.0632
Brugia malayi	jmjC domain containing protein	0.0036	0.0134	0.0166
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0069	0.051	0.0488
Loa Loa (eye worm)	hypothetical protein	0.0069	0.051	0.051
Giardia lamblia	PHD finger protein 15	0.003	0.0063	0.5
Loa Loa (eye worm)	RGC/RGC protein kinase	0.0069	0.051	0.051
Echinococcus granulosus	metabotropic glutamate receptor 2	0.0617	0.6717	0.6696
Echinococcus multilocularis	jumonji domain containing protein	0.0042	0.0196	0.0133
Echinococcus multilocularis	tyrosine kinase	0.0069	0.051	0.0449
Echinococcus multilocularis	glutamate receptor 2	0.0069	0.051	0.0449
Loa Loa (eye worm)	metabotropic GABA-B receptor subtype 2	0.0189	0.1864	0.1864
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0	0.5
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.0069	0.051	0.0449
Onchocerca volvulus		0.0069	0.051	0.4721
Schistosoma mansoni	metabotropic glutamate receptor	0.0359	0.3793	0.4076
Loa Loa (eye worm)	hypothetical protein	0.012	0.108	0.108
Mycobacterium ulcerans	hypothetical protein	0.0024	0	0.5
Schistosoma mansoni	metabotropic glutamate receptor 2 3 (mglur group 2)	0.0837	0.9215	1
Echinococcus granulosus	GPCR family 3 C terminal	0.012	0.108	0.1023
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0098	0.0833	0.0774

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 8.61 nM	Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum by liquid scintillation spectrometry	ChEMBL.	18954042

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: CHEMBL485744

Bibliographic References

No literature references available for this target.

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Detailed information for compound 988276