TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 617.902 | Formula: C29H29ClINO4
H donors: 0 H acceptors: 0 LogP: 7.53 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: CCc1c2[n+](CCc3c2cc(OC)c(c3)OC)cc2c1ccc(c2OCc1cccc(c1)Cl)OC.[I-]
InChi: 1S/C29H29ClNO4.HI/c1-5-21-22-9-10-25(32-2)29(35-17-18-7-6-8-20(30)13-18)24(22)16-31-12-11-19-14-26(33-3)27(34-4)15-23(19)28(21)31;/h6-10,13-16H,5,11-12,17H2,1-4H3;1H/q+1;/p-1
InChiKey: MTJVFWCADPDYKX-UHFFFAOYSA-M

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	purinergic receptor P2X, ligand-gated ion channel, 7	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
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1025	0.2689
Echinococcus multilocularis	Niemann Pick C1 protein	0.0153	0.2188	0.7744
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0204	0.3013	0.2694
Schistosoma mansoni	hypothetical protein	0.0184	0.27	1
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1025	0.2689
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0046	0.0437	0.1449
Leishmania major	hypothetical protein, conserved	0.0063	0.0711	1
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.1025	0.2616
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0138	0.1946	0.6678
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0107	0.0354
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1025	0.2689
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0107	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.0107	0.1437	0.4429
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0	0.5
Brugia malayi	CHE-14 protein	0.0046	0.0437	0.1135
Echinococcus multilocularis	muscleblind protein	0.0163	0.2343	0.8425
Echinococcus multilocularis	geminin	0.0184	0.27	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0107	0.0354
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0138	0.1946	0.671
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0204	0.3013	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0107	0.1437	0.4576
Echinococcus granulosus	Protein patched homolog 1	0.0046	0.0437	0.002
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0107	0.0354
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.1025	0.2616
Echinococcus multilocularis	Niemann Pick C1 protein	0.0107	0.1437	0.4429
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0	0.5
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0204	0.3013	0.5
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.1025	0.2616
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0107	0.0537
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0204	0.3013	0.2694
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0	0.5
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0109	0.1464	0.4603
Echinococcus multilocularis	muscleblind protein 1	0.0163	0.2343	0.8425
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0138	0.1946	0.6678
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0107	0.0354
Loa Loa (eye worm)	hypothetical protein	0.0056	0.0606	0.201
Schistosoma mansoni	patched 1	0.0046	0.0437	0.0118
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0046	0.0432	0.112
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.0099
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0204	0.3013	0.2694
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0204	0.3013	0.2938
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0063	0.0711	0.5
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0204	0.3013	0.2694
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0138	0.1946	0.646
Schistosoma mansoni	hypothetical protein	0.0184	0.27	1
Schistosoma mansoni	P2X receptor subunit	0.0082	0.1025	0.2689
Echinococcus granulosus	geminin	0.0184	0.27	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0204	0.3013	0.2938
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0204	0.3013	0.2694
Echinococcus granulosus	Niemann Pick C1 protein	0.0153	0.2188	0.7744
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0107	0.0537
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.0099
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0138	0.1946	0.633
Echinococcus multilocularis	protein dispatched 1	0.0052	0.0543	0.0488
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0138	0.1946	0.6678
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0107	0.0354
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0204	0.3013	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0107	0.0354
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0107	0.0354
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0138	0.1946	0.6678
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0107	0.0354
Trypanosoma cruzi	hypothetical protein, conserved	0.0063	0.0711	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0107	0.0354
Echinococcus multilocularis	p2X purinoceptor 4	0.0082	0.1025	0.2616
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.1025	0.2616
Echinococcus granulosus	muscleblind protein	0.0163	0.2343	0.8425
Loa Loa (eye worm)	hypothetical protein	0.0163	0.2343	0.7775
Onchocerca volvulus		0.0204	0.3013	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0437	0.1449
Echinococcus granulosus	p2X purinoceptor 4	0.0082	0.1025	0.2616
Echinococcus granulosus	sterol regulatory element binding protein	0.0046	0.0437	0.002
Loa Loa (eye worm)	hypothetical protein	0.0163	0.2343	0.7775
Echinococcus granulosus	expressed conserved protein	0.0101	0.133	0.3961
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.0107	0.5
Brugia malayi	Muscleblind-like protein	0.0163	0.2343	0.7694
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0141	0.1987	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.1437	0.4768
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0107	0.0354
Echinococcus multilocularis	protein patched	0.0046	0.0437	0.002
Trypanosoma cruzi	hypothetical protein, conserved	0.0063	0.0711	0.5
Trichomonas vaginalis	pps1 dual specificty phosphatase, putative	0.0631	1	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0107	0.1437	0.1344
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0063	0.0711	0.0287
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0107	0.0354
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0204	0.3013	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0063	0.0711	0.0287
Echinococcus multilocularis	expressed conserved protein	0.0101	0.133	0.3961
Echinococcus multilocularis	sterol regulatory element binding protein	0.0046	0.0437	0.002
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0046	0.0432	0.1434
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0046	0.0432	0.0099
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0204	0.3013	0.2694

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 2.66 uM	Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation	ChEMBL.	19110420
Inhibition (functional)	= 7 %	Inhibition of Bz-ATP-induced IL1-beta release in LPS/IFN-gamma-differentiated human THP1 cells at 1 uM by ELISA	ChEMBL.	19110420

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: CHEMBL519124

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 1016027