TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 399.702 | Formula: C17H17Cl3N4O
H donors: 1 H acceptors: 2 LogP: 3.69 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: ClCCN(c1ccc(c(c1)Cl)C=NNC(=O)c1cccnc1)CCCl
InChi: 1S/C17H17Cl3N4O/c18-5-8-24(9-6-19)15-4-3-13(16(20)10-15)12-22-23-17(25)14-2-1-7-21-11-14/h1-4,7,10-12H,5-6,8-9H2,(H,23,25)
InChiKey: QSEQKPVQNFUNRE-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	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
Brugia malayi	MH2 domain containing protein	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	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %
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	Iron-sulfur cluster assembly accessory protein	0.0052	0.1378	0.1378
Schistosoma mansoni	hypothetical protein	0.0041	0.0909	0.013
Schistosoma mansoni	hypothetical protein	0.0205	0.7822	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1051	0.0253
Mycobacterium ulcerans	beta-lactamase	0.0039	0.0818	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0039	0.0818	0.0379
Schistosoma mansoni	hypothetical protein	0.0205	0.7822	1
Onchocerca volvulus		0.0052	0.1378	1
Trypanosoma brucei	hypothetical protein, conserved	0.0039	0.0818	1
Echinococcus granulosus	geminin	0.0205	0.7822	0.7628
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.5266	0.5039
Mycobacterium leprae	Probable lipase LipE	0.0039	0.0818	0.5
Mycobacterium ulcerans	esterase/lipase LipP	0.0039	0.0818	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0249	0.9705	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.1051	0.0623
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0818	0.0379
Trichomonas vaginalis	esterase, putative	0.0039	0.0818	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.1051	0.1051
Schistosoma mansoni	hypothetical protein	0.0052	0.1378	0.08
Plasmodium vivax	hypothetical protein, conserved	0.0039	0.0818	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0456	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.1715	0.1319
Brugia malayi	beta-lactamase family protein	0.0039	0.0818	0.0818
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0818	0.0379
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0818	0.5
Brugia malayi	beta-lactamase family protein	0.0039	0.0818	0.0818
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0039	0.0818	0.0818
Brugia malayi	MH2 domain containing protein	0.0144	0.5266	0.5266
Loa Loa (eye worm)	beta-lactamase	0.0039	0.0818	0.0379
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1051	0.0332
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.1715	0.1715
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0818	0.0379
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0818	0.0379
Schistosoma mansoni	survival motor neuron protein	0.0052	0.1378	0.08
Brugia malayi	beta-lactamase	0.0039	0.0818	0.0818
Brugia malayi	hypothetical protein	0.003	0.0456	0.0456
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.0456	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1051	0.0253
Leishmania major	hypothetical protein, conserved	0.0039	0.0818	1
Echinococcus multilocularis	geminin	0.0205	0.7822	0.7628
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0039	0.0818	0.5
Mycobacterium ulcerans	lipase LipD	0.0039	0.0818	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0039	0.0818	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1051	0.0332
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0818	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.1051	0.0253
Loa Loa (eye worm)	hypothetical protein	0.006	0.1715	0.1319
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.0909	0.0909
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.1715	0.1715
Toxoplasma gondii	ABC1 family protein	0.0039	0.0818	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.5266	0.5039
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0818	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.1051	0.0253
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0818	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0039	0.0818	0.5
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0818	0.0379
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.1051	0.0332
Mycobacterium ulcerans	hypothetical protein	0.0039	0.0818	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0039	0.0818	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0039	0.0818	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0909	0.0475
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0818	0.0379

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 1.26 uM	PUBCHEM_BIOASSAY: Inhibitors of Epstein-Barr LMP1 inducible NF-kappaB luciferase reporter Measured in Cell-Based System Using Plate Reader - 2122-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504586]	ChEMBL.	No reference
Potency (functional)	1.4125 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	5.0119 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)	5.6234 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	11.2202 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)	16.3601 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 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
Potency (functional)	125.8925 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1874572

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1187183