TDR Targets

Basic information

Technical information

TDR Targets ID: 608374
Name: 4-[[3-[(4-methylphenyl)methyl]imidazo[5,4-c]p yridin-2-yl]sulfanylmethyl]-N-(2-phenylethyl) benzamide
MW: 492.635 | Formula: C30H28N4OS
H donors: 1 H acceptors: 3 LogP: 5.9 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)Cn1c(SCc2ccc(cc2)C(=O)NCCc2ccccc2)nc2c1cncc2
InChi: 1S/C30H28N4OS/c1-22-7-9-24(10-8-22)20-34-28-19-31-17-16-27(28)33-30(34)36-21-25-11-13-26(14-12-25)29(35)32-18-15-23-5-3-2-4-6-23/h2-14,16-17,19H,15,18,20-21H2,1H3,(H,32,35)
InChiKey: YZTRDTVSKPACHB-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

4-[[[3-[(4-methylphenyl)methyl]-2-imidazo[5,4-c]pyridinyl]thio]methyl]-N-(2-phenylethyl)benzamide
4-[[[3-(4-methylbenzyl)imidazo[5,4-c]pyridin-2-yl]thio]methyl]-N-(2-phenylethyl)benzamide
C878-0150
NCGC00113983-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Toxoplasma gondii	rhoptry neck protein RON1	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Brugia malayi	GCC2 and GCC3 family protein	0.0032979	0	0.5
Echinococcus multilocularis	c4b binding protein beta chain	0.0032979	0	0.5
Schistosoma mansoni	c4b-binding protein beta chain	0.0032979	0	0.5
Echinococcus granulosus	c4b binding protein beta chain	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.00360709	1	1
Brugia malayi	pregnancy-associated plasma protein-A	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Plasmodium falciparum	apical sushi protein	0.0032979	0	0.5
Toxoplasma gondii	rhoptry neck protein RON9	0.0032979	0	0.5
Plasmodium vivax	apical sushi protein, putative	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Brugia malayi	hypothetical protein	0.0032979	0	0.5
Brugia malayi	Sushi domain	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Brugia malayi	hypothetical protein	0.0032979	0	0.5
Brugia malayi	hypothetical protein	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Brugia malayi	hypothetical protein	0.0032979	0	0.5
Brugia malayi	hypothetical protein	0.0032979	0	0.5
Brugia malayi	hypothetical protein	0.0032979	0	0.5
Echinococcus granulosus	C type lectin domian containing protein	0.0032979	0	0.5
Onchocerca volvulus		0.0032979	0	0.5
Echinococcus multilocularis	C type lectin domian containing protein	0.0032979	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
CC50 (functional)	> 100 uM	Huh7 cytotoxicity for Pf inhibitors	Novartis-GNF Malaria Box.	No reference
CC50	> 100 uM	NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7)	ChEMBL.	18579783
EC50 (functional)	= 0.1735 uM	W2 Pf proliferation inhibition	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.1735 uM	NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
EC50 (functional)	= 0.7 uM	PF proliferation inhibition 3D7	Novartis-GNF Malaria Box.	No reference
EC50 (functional)	= 0.7 uM	NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay	ChEMBL.	18579783
IFI promiscuity index	= 0	IFI promiscuity index	Novartis-GNF Malaria Box.	No reference
Potency (functional)	1 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (binding)	= 50.1187 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23	18579783

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: CHEMBL579369
Search by Novartis-GNF Malaria Box

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 608374