TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 439.859 | Formula: C21H21ClF3N3O2
H donors: 2 H acceptors: 2 LogP: 4.13 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: O=C(Nc1cc(ccc1N1CCCC1)C(F)(F)F)CCNC(=O)c1ccccc1Cl
InChi: 1S/C21H21ClF3N3O2/c22-16-6-2-1-5-15(16)20(30)26-10-9-19(29)27-17-13-14(21(23,24)25)7-8-18(17)28-11-3-4-12-28/h1-2,5-8,13H,3-4,9-12H2,(H,26,30)(H,27,29)
InChiKey: AWRLZPITMPTRCC-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	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	lysine (K)-specific methyltransferase 2A	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Toxoplasma gondii	histone lysine methyltransferase SET1	Get druggable targets OG5_130642	All targets in OG5_130642
Neospora caninum	Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a	Get druggable targets OG5_130642	All targets in OG5_130642
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	mixed-lineage leukemia protein mll	Get druggable targets OG5_130642	All targets in OG5_130642
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative	Get druggable targets OG5_130642	All targets in OG5_130642
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Brugia malayi	hypothetical protein	0.0043	0.5379	0.4985
Echinococcus multilocularis	GPCR, family 2	0.0019	0.1968	0.1537
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0019	0.1968	0.1265
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0403	0.5
Brugia malayi	TAR-binding protein	0.0076	1	1
Brugia malayi	Latrophilin receptor protein 2	0.0019	0.1968	0.1283
Echinococcus multilocularis	tar DNA binding protein	0.0076	1	1
Schistosoma mansoni	cpg binding protein	0.0037	0.443	0.443
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0019	0.1968	0.1537
Brugia malayi	RNA recognition motif domain containing protein	0.0076	1	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.5058	0.4637
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0403	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0403	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0403	0.5
Entamoeba histolytica	hypothetical protein	0.0043	0.5379	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.1968	0.1265
Echinococcus granulosus	cpg binding protein	0.0037	0.443	0.4131
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Onchocerca volvulus		0.0035	0.4154	0.5
Schistosoma mansoni	hypothetical protein	0.0019	0.1968	0.1968
Schistosoma mansoni	hypothetical protein	0.0019	0.1968	0.1968
Entamoeba histolytica	hypothetical protein	0.0043	0.5379	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0011	0.0805	0.0311
Trichomonas vaginalis	helicase, putative	0.0008	0.0403	0.5
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0035	0.4154	0.3642
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	1	1
Entamoeba histolytica	hypothetical protein	0.0043	0.5379	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Schistosoma mansoni	hypothetical protein	0.0041	0.5058	0.5058
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0043	0.5379	0.5131
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0009	0.0509	0.0509
Schistosoma mansoni	hypothetical protein	0.0043	0.5379	0.5379
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0019	0.1968	0.1537
Echinococcus granulosus	tar DNA binding protein	0.0076	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0011	0.0805	0.0311
Schistosoma mansoni	hypothetical protein	0.0019	0.1968	0.1968
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0403	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0066	0.8491	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.7722	0.7522
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0019	0.1968	0.1537
Schistosoma mansoni	cpg binding protein	0.0037	0.443	0.443
Loa Loa (eye worm)	hypothetical protein	0.006	0.7722	0.7522
Schistosoma mansoni	transcription factor LCR-F1	0.0043	0.5379	0.5379
Entamoeba histolytica	hypothetical protein	0.0043	0.5379	0.5
Echinococcus multilocularis	cpg binding protein	0.0037	0.443	0.4131
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0019	0.1968	0.1283
Loa Loa (eye worm)	TAR-binding protein	0.0076	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.7722	0.7527
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Brugia malayi	CXXC zinc finger family protein	0.0035	0.4154	0.3655
Loa Loa (eye worm)	hypothetical protein	0.0041	0.5058	0.4626
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0019	0.1968	0.1537
Echinococcus granulosus	GPCR family 2	0.0019	0.1968	0.1537
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0074	0.959	0.959
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.7722	0.7527
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0043	0.5379	0.5131
Schistosoma mansoni	hypothetical protein	0.0019	0.1968	0.1968
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0403	0.5
Loa Loa (eye worm)	RNA binding protein	0.0076	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0008	0.0403	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.4154	0.4154
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0008	0.0403	0.5
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0008	0.0403	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (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 (functional)	19.9526 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	20.5878 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	31.6228 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	32.6427 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

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: CHEMBL1540039

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 1382258