TDR Targets

Basic information

Technical information

TDR Targets ID: 306006
Name: methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methyli midazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-( 2-phenylethynyl)indole-4-carboxylate
MW: 595.647 | Formula: C36H29N5O4
H donors: 0 H acceptors: 5 LogP: 5.55 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COC(=O)c1cc(C#Cc2ccccc2)cc2c1c(cn2C(=O)N(C)C)C(=O)c1ccc(cc1)Cn1c(C)nc2c1ccnc2
InChi: 1S/C36H29N5O4/c1-23-38-30-20-37-17-16-31(30)40(23)21-25-12-14-27(15-13-25)34(42)29-22-41(36(44)39(2)3)32-19-26(11-10-24-8-6-5-7-9-24)18-28(33(29)32)35(43)45-4/h5-9,12-20,22H,21H2,1-4H3
InChiKey: PCWYOALOJNIXDK-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

1-[dimethylamino(oxo)methyl]-3-[[4-[(2-methyl-1-imidazo[4,5-c]pyridinyl)methyl]phenyl]-oxomethyl]-6-(2-phenylethynyl)-4-indolecarboxylic acid methyl ester
methyl 1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]carbonyl-6-(2-phenylethynyl)indole-4-carboxylate
1-(dimethylcarbamoyl)-3-[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-6-(2-phenylethynyl)indole-4-carboxylic acid methyl ester
1-(dimethylamino-oxomethyl)-3-[[4-[(2-methyl-1-imidazo[4,5-c]pyridinyl)methyl]phenyl]-oxomethyl]-6-(2-phenylethynyl)-4-indolecarboxylic acid methyl ester

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Cavia porcellus	Platelet activating factor 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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus granulosus	tachykinin peptides receptor 99D	Platelet activating factor receptor	342 aa	314 aa	21.3 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	300 aa	21.0 %
Schistosoma mansoni	peptide (allatostatin)-like receptor	Platelet activating factor receptor	342 aa	344 aa	25.6 %
Echinococcus multilocularis	g-protein coupled receptor	Platelet activating factor receptor	342 aa	351 aa	22.5 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	295 aa	21.7 %
Echinococcus granulosus	allatostatin A receptor	Platelet activating factor receptor	342 aa	334 aa	22.8 %
Schistosoma mansoni	opsin-like receptor	Platelet activating factor receptor	342 aa	318 aa	21.7 %
Schistosoma mansoni	neuropeptide receptor	Platelet activating factor receptor	342 aa	292 aa	20.5 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	327 aa	21.7 %
Echinococcus granulosus	neuropeptide receptor	Platelet activating factor receptor	342 aa	304 aa	23.4 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	321 aa	19.6 %
Schistosoma mansoni	neuropeptide F-like receptor	Platelet activating factor receptor	342 aa	325 aa	22.2 %
Schistosoma mansoni	neuropeptide receptor	Platelet activating factor receptor	342 aa	338 aa	24.9 %
Schistosoma japonicum	ko:K04134 cholinergic receptor, invertebrate, putative	Platelet activating factor receptor	342 aa	283 aa	20.5 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	394 aa	20.3 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	342 aa	19.6 %
Echinococcus multilocularis	neuropeptide receptor	Platelet activating factor receptor	342 aa	303 aa	23.1 %
Loa Loa (eye worm)	hypothetical protein	Platelet activating factor receptor	342 aa	355 aa	22.5 %
Echinococcus multilocularis	allatostatin A receptor	Platelet activating factor receptor	342 aa	334 aa	23.4 %
Echinococcus multilocularis	rhodopsin orphan GPCR	Platelet activating factor receptor	342 aa	278 aa	16.5 %
Echinococcus granulosus	g-protein coupled receptor	Platelet activating factor receptor	342 aa	352 aa	22.2 %
Echinococcus granulosus	rhodopsin orphan GPCR	Platelet activating factor receptor	342 aa	278 aa	16.5 %
Schistosoma japonicum	ko:K04209 neuropeptide Y receptor, invertebrate, putative	Platelet activating factor receptor	342 aa	340 aa	23.8 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	320 aa	24.7 %
Onchocerca volvulus		Platelet activating factor receptor	342 aa	319 aa	21.6 %
Onchocerca volvulus	Cyclin-dependent kinase 20 homolog	Platelet activating factor receptor	342 aa	383 aa	23.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.7343	0.5
Trichomonas vaginalis	chromobox protein, putative	0.0071	1	1
Schistosoma mansoni	chromobox protein	0.0071	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0071	1	1
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0057	0.5841	0.5
Brugia malayi	TAR-binding protein	0.0064	0.8123	0.8123
Schistosoma mansoni	chromobox protein	0.0071	1	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0062	0.7343	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0064	0.8123	0.7934
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.1793	0.0969
Brugia malayi	RNA binding protein	0.0064	0.8123	0.8123
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0057	0.5841	0.5
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.7343	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0062	0.7343	0.7343
Entamoeba histolytica	hypothetical protein, conserved	0.0057	0.5841	1
Trichomonas vaginalis	conserved hypothetical protein	0.0057	0.5841	0.5423
Echinococcus granulosus	tar DNA binding protein	0.0064	0.8123	0.8123
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.8123	0.8123
Loa Loa (eye worm)	heterochromatin protein 1	0.0071	1	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0062	0.7343	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0062	0.7343	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.8123	0.8123
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.8123	0.8123
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0062	0.7343	0.7343
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.8123	0.8123
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.7343	0.7343
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0062	0.7343	0.5
Echinococcus multilocularis	tar DNA binding protein	0.0064	0.8123	0.8123
Echinococcus granulosus	chromobox protein 1	0.0071	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0064	0.8123	0.7934
Schistosoma mansoni	aldehyde dehydrogenase	0.0062	0.7343	0.7343
Echinococcus granulosus	chromobox protein 1	0.0071	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0043	0.1793	0.0969
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0057	0.5841	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0064	0.8123	0.8123
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0057	0.5841	0.5
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0057	0.5841	0.5
Brugia malayi	chromobox protein homolog 3	0.004	0.0913	0.0913
Echinococcus multilocularis	chromobox protein 1	0.0071	1	1
Giardia lamblia	Rrm3p helicase	0.0057	0.5841	0.5
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0057	0.5841	0.5841
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0043	0.1793	1
Brugia malayi	RNA recognition motif domain containing protein	0.0064	0.8123	0.8123
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0057	0.5841	1
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0057	0.5841	0.5841
Echinococcus multilocularis	chromobox protein 1	0.0071	1	1
Loa Loa (eye worm)	RNA binding protein	0.0064	0.8123	0.7934
Schistosoma mansoni	hypothetical protein	0.0057	0.5841	0.5841

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	= 0.004 mg kg-1	Ability to block the effect of exogenously administered PAF upon intravenous administration in PAF-induced rat skin permeability assay	ChEMBL.	9438024
ED50 (functional)	= 0.004 mg kg-1	Ability to block the effect of exogenously administered PAF upon intravenous administration in PAF-induced rat skin permeability assay	ChEMBL.	9438024
ED50 (functional)	= 0.6 mg kg-1	Tested in vivo for to block the effect of exogenously administered PAF upon oral administration in PAF-induced rat skin permeability assay	ChEMBL.	9438024
ED50 (functional)	= 0.6 mg kg-1	Tested in vivo for to block the effect of exogenously administered PAF upon oral administration in PAF-induced rat skin permeability assay	ChEMBL.	9438024
Ki (binding)	= 0.95 nM	Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes	ChEMBL.	9438024
Ki (binding)	= 0.95 nM	Binding potency against Platelet activating factor (PAF) receptor using [3H]-C18-PAF as radioligand on rabbit platelet membranes	ChEMBL.	9438024

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: CHEMBL367922
PubChem: 10793625

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 306006