TDR Targets

Basic information

Technical information

TDR Targets ID: 173197
Name: 2,4-dichloro-N-[3-(1-methylpiperidin-4-yl)-1H -pyrrolo[3,2-b]pyridin-5-yl]benzamide
MW: 403.305 | Formula: C20H20Cl2N4O
H donors: 2 H acceptors: 2 LogP: 4.07 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCC(CC1)c1c[nH]c2c1nc(cc2)NC(=O)c1ccc(cc1Cl)Cl
InChi: 1S/C20H20Cl2N4O/c1-26-8-6-12(7-9-26)15-11-23-17-4-5-18(24-19(15)17)25-20(27)14-3-2-13(21)10-16(14)22/h2-5,10-12,23H,6-9H2,1H3,(H,24,25,27)
InChiKey: QIDPSTINRHXLAQ-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

2,4-dichloro-N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
2,4-dichloro-N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]benzamide
2,4-dichloro-N-[3-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-e]pyridin-5-yl]benzamide
2,4-dichloro-N-[3-(1-methyl-4-piperidyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]benzamide
2,4-dichloro-N-[3-(1-methyl-4-piperidinyl)-1H-pyrrolo[2,3-e]pyridin-5-yl]benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1D, G protein-coupled	Starlite/ChEMBL	References
Homo sapiens	5-hydroxytryptamine (serotonin) receptor 1A, G protein-coupled	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_133680	All targets in OG5_133680
Echinococcus granulosus	biogenic amine 5HT receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma mansoni	biogenic amine (5HT) receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133249	All targets in OG5_133249
Echinococcus multilocularis	serotonin receptor	Get druggable targets OG5_133249	All targets in OG5_133249
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_133680	All targets in OG5_133680
Schistosoma japonicum	Octopamine receptor, putative	Get druggable targets OG5_133249	All targets in OG5_133249
Schistosoma japonicum	ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative	Get druggable targets OG5_133249	All targets in OG5_133249

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	serotonin receptor	5-hydroxytryptamine (serotonin) receptor 1F, G protein-coupled	366 aa	399 aa	25.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	fusion	0.023	0.1519	0.1519
Schistosoma mansoni	zinc finger protein	0.023	0.1519	0.1519
Echinococcus granulosus	ring and YY1 binding protein	0.023	0.1519	0.1519
Trypanosoma cruzi	hypothetical protein, conserved	0.023	0.1519	0.5
Echinococcus multilocularis	SWI:SNF matrix associated	0.0648	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.023	0.1519	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.023	0.1519	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.023	0.1519	0.5
Echinococcus multilocularis	zinc finger protein Ran binding	0.023	0.1519	0.1519
Loa Loa (eye worm)	hypothetical protein	0.023	0.1519	0.1519
Onchocerca volvulus		0.0648	1	1
Schistosoma mansoni	brg-1 associated factor	0.0648	1	1
Plasmodium vivax	hypothetical protein, conserved	0.0648	1	0.5
Echinococcus granulosus	SWI:SNF matrix associated	0.0648	1	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.023	0.1519	0.5
Chlamydia trachomatis	SWIB complex protein	0.0648	1	0.5
Leishmania major	hypothetical protein, conserved	0.023	0.1519	0.5
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.023	0.1519	0.5
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0648	1	1
Brugia malayi	brahma associated protein 60 kDa	0.0648	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.023	0.1519	0.5
Schistosoma mansoni	RNA binding protein	0.023	0.1519	0.1519
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.023	0.1519	0.1519
Echinococcus multilocularis	SWI:SNF matrix associated	0.0648	1	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.023	0.1519	0.5
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0648	1	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0648	1	1
Schistosoma mansoni	hypothetical protein	0.0648	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0648	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.023	0.1519	0.1519
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0648	1	1
Loa Loa (eye worm)	brahma associated protein	0.0648	1	1
Schistosoma mansoni	hypothetical protein	0.0648	1	1
Schistosoma mansoni	hypothetical protein	0.0648	1	1
Echinococcus granulosus	zinc finger protein Ran binding	0.023	0.1519	0.1519
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0648	1	0.5
Leishmania major	hypothetical protein, conserved	0.023	0.1519	0.5
Echinococcus granulosus	Zinc finger RanBP2 type	0.023	0.1519	0.1519
Trypanosoma cruzi	hypothetical protein, conserved	0.023	0.1519	0.5
Brugia malayi	SWIB/MDM2 domain containing protein	0.0648	1	1
Leishmania major	hypothetical protein, conserved	0.023	0.1519	0.5
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.023	0.1519	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.023	0.1519	0.5
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.023	0.1519	0.1519
Trypanosoma cruzi	WLM domain containing protein, putative	0.023	0.1519	0.5
Leishmania major	hypothetical protein, conserved	0.023	0.1519	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0648	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0321	0.3362	0.3362
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.023	0.1519	0.1519
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.023	0.1519	0.5
Schistosoma mansoni	TRABID protein (C64 family)	0.023	0.1519	0.1519
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0648	1	1
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0648	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0648	1	1
Loa Loa (eye worm)	hypothetical protein	0.023	0.1519	0.1519
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.023	0.1519	0.5
Loa Loa (eye worm)	hypothetical protein	0.023	0.1519	0.1519
Leishmania major	hypothetical protein, conserved	0.023	0.1519	0.5
Loa Loa (eye worm)	hypothetical protein	0.023	0.1519	0.1519
Schistosoma mansoni	hypothetical protein	0.023	0.1519	0.1519
Echinococcus multilocularis	ring and YY1 binding protein	0.023	0.1519	0.1519
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0648	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)		In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor; ND means not determined	ChEMBL.	12825944
Ki (binding)	= 4.1 nM	In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor	ChEMBL.	12825944
Ki (binding)	= 4.1 nM	In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1F receptor	ChEMBL.	12825944
Ki (binding)	= 5.1 nM	In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor	ChEMBL.	12825944
Ki (binding)	= 5.1 nM	In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1A receptor	ChEMBL.	12825944
Ki (binding)	= 83 nM	In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor	ChEMBL.	12825944
Ki (binding)	= 83 nM	In vitro binding affinity of the compound was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor	ChEMBL.	12825944
ND (binding)	0	In vitro binding affinity was determined by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor; ND means not determined	ChEMBL.	12825944

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: CHEMBL104496
PubChem: 10971452

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 173197