TDR Targets

Basic information

Technical information

TDR Targets ID: 1477686
Name: 3-[[3-(benzotriazol-1-yl)propylamino]methyl]- N-butyl-N-methylimidazo[1,2-a]pyridine-2-carb oxamide
MW: 419.523 | Formula: C23H29N7O
H donors: 1 H acceptors: 4 LogP: 3.39 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN(C(=O)c1nc2n(c1CNCCCn1nnc3c1cccc3)cccc2)C
InChi: 1S/C23H29N7O/c1-3-4-14-28(2)23(31)22-20(29-15-8-7-12-21(29)25-22)17-24-13-9-16-30-19-11-6-5-10-18(19)26-27-30/h5-8,10-12,15,24H,3-4,9,13-14,16-17H2,1-2H3
InChiKey: MPCCCZGGQUOQLW-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

3-[[3-(benzotriazol-1-yl)propylamino]methyl]-N-butyl-N-methyl-imidazo[1,2-a]pyridine-2-carboxamide
3-[[3-(1-benzotriazolyl)propylamino]methyl]-N-butyl-N-methyl-2-imidazo[1,2-a]pyridinecarboxamide
3-({[3-(1H-1,2,3-benzotriazol-1-yl)propyl]amino}methyl)-N-butyl-N-methylimidazo[1,2-a]pyridine-2-carboxamide
MLS000733468
SMR000315440

Targets

Known targets for this compound

No curated genes were found associated with this compound

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	tar DNA-binding protein	0.0074	0.4802	1
Schistosoma mansoni	plexin	0.0059	0.3556	0.6839
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4802	1
Echinococcus multilocularis	tar DNA binding protein	0.0074	0.4802	1
Brugia malayi	RNA recognition motif domain containing protein	0.0074	0.4802	0.4312
Entamoeba histolytica	protein kinase domain containing protein	0.0014	0	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.014	1	1
Loa Loa (eye worm)	hypothetical protein	0.0059	0.3556	0.2949
Brugia malayi	plexin A	0.0069	0.4404	0.3877
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4802	1
Schistosoma mansoni	hypothetical protein	0.0034	0.1621	0.193
Brugia malayi	RNA binding protein	0.0074	0.4802	0.4312
Brugia malayi	Plexin repeat family protein	0.0059	0.3556	0.2949
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4802	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.014	1	1
Entamoeba histolytica	tyrosin kinase, putative	0.0014	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0074	0.4802	0.4312
Echinococcus multilocularis	plexin a4	0.0069	0.4404	0.899
Echinococcus granulosus	plexin a4	0.0069	0.4404	0.899
Schistosoma mansoni	tar DNA-binding protein	0.0074	0.4802	1
Loa Loa (eye worm)	RNA binding protein	0.0074	0.4802	0.4312
Loa Loa (eye worm)	plexin A	0.0069	0.4404	0.3877
Schistosoma mansoni	plexin	0.0034	0.1621	0.193
Echinococcus granulosus	tar DNA binding protein	0.0074	0.4802	1
Onchocerca volvulus		0.0059	0.3556	1
Brugia malayi	TAR-binding protein	0.0074	0.4802	0.4312
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0074	0.4802	0.4312
Loa Loa (eye worm)	hypothetical protein	0.0034	0.1621	0.0832

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1582751

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1477686