TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.429 | Formula: C24H20F3N3O3
H donors: 1 H acceptors: 2 LogP: 5.05 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(c(c1)OC)c1cc(NC(=O)C)c2n(c1)c(cn2)c1cccc(c1)C(F)(F)F
InChi: 1S/C24H20F3N3O3/c1-14(31)29-20-10-16(19-8-7-18(32-2)11-22(19)33-3)13-30-21(12-28-23(20)30)15-5-4-6-17(9-15)24(25,26)27/h4-13H,1-3H3,(H,29,31)
InChiKey: LJKIFWXNVXNECL-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
Bacillus subtilis (strain 168)	ATP-dependent Clp protease proteolytic subunit	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	Get druggable targets OG5_127187	All targets in OG5_127187
Theileria parva	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Neospora caninum	ATP-dependent Clp protease proteolytic subunit, related	Get druggable targets OG5_127187	All targets in OG5_127187
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	peptidase Clp (S14 family)	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Plasmodium berghei	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Plasmodium yoelii	ATP-dependent Clp protease, proteolytic subunit ClpP, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_127187	All targets in OG5_127187
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Plasmodium knowlesi	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Theileria parva	ATP-dependent Clp protease proteolytic subunit, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	Get druggable targets OG5_127187	All targets in OG5_127187
Brugia malayi	Probable ClpP-like protease	Get druggable targets OG5_127187	All targets in OG5_127187
Babesia bovis	ATP-dependent Clp protease proteolytic subunit 1, putative	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K06275 parvin, putative	Get druggable targets OG5_127187	All targets in OG5_127187
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
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus granulosus	peptidase Clp S14 family	Get druggable targets OG5_127187	All targets in OG5_127187
Schistosoma japonicum	TAR DNA-binding protein 43, putative	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
Schistosoma mansoni	peptidase Clp (S14 family)	Get druggable targets OG5_127187	All targets in OG5_127187
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	Get druggable targets OG5_127187	All targets in OG5_127187
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	Get druggable targets OG5_127187	All targets in OG5_127187

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	ATP-dependent Clp protease proteolytic subunit	197 aa	172 aa	57.0 %
Chlamydia trachomatis	hypothetical protein	ATP-dependent Clp protease proteolytic subunit	197 aa	171 aa	22.8 %
Plasmodium yoelii	Clp protease	ATP-dependent Clp protease proteolytic subunit	197 aa	183 aa	36.6 %
Schistosoma mansoni	neuropeptide receptor	ATP-dependent Clp protease proteolytic subunit	197 aa	174 aa	20.1 %
Plasmodium knowlesi	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	189 aa	36.0 %
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	189 aa	35.5 %
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Babesia bovis	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	188 aa	41.5 %
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	ATP-dependent Clp protease proteolytic subunit	197 aa	183 aa	36.1 %
Plasmodium berghei	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	180 aa	36.7 %
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	ATP-dependent Clp protease proteolytic subunit	197 aa	186 aa	40.3 %
Babesia bovis	ATP-dependent Clp protease proteolytic subunit, putative	ATP-dependent Clp protease proteolytic subunit	197 aa	188 aa	41.5 %
Onchocerca volvulus	Putative V-type proton ATPase subunit F	ATP-dependent Clp protease proteolytic subunit	197 aa	194 aa	54.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	sentrin-specific protease 1	0.0035	0.0857	0.0336
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0348	0.0345
Brugia malayi	Pre-SET motif family protein	0.0155	0.8618	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0022	0.0053	0.0112
Trichomonas vaginalis	set domain proteins, putative	0.0176	1	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4726	1
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4726	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0027	0.0348	0.0633
Brugia malayi	latrophilin 2 splice variant baaae	0.0041	0.128	0.1433
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.2512	0.2871
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0816	0.1634
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0348	0.0345
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0816	0.1634
Schistosoma mansoni	hypothetical protein	0.0041	0.128	0.2626
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0348	0.0345
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0062	0.2622	0.2439
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0348	0.0345
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4726	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0094	0.4726	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3566	0.4101
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3566	0.4101
Echinococcus granulosus	peptidase Clp S14 family	0.0062	0.2622	0.5548
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4726	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.2512	0.2871
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4726	0.5
Plasmodium vivax	hypothetical protein, conserved	0.0027	0.0348	0.0633
Toxoplasma gondii	Ulp1 protease family, C-terminal catalytic domain-containing protein	0.0035	0.0857	0.1721
Brugia malayi	beta-lactamase family protein	0.0027	0.0348	0.0345
Schistosoma mansoni	peptidase Clp (S14 family)	0.0094	0.4726	1
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0035	0.0857	0.1721
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.0816	0.1727
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3566	0.7517
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3566	0.7545
Loa Loa (eye worm)	beta-lactamase	0.0027	0.0348	0.0345
Brugia malayi	Probable ClpP-like protease	0.0094	0.4726	0.5456
Brugia malayi	beta-lactamase family protein	0.0027	0.0348	0.0345
Loa Loa (eye worm)	hypothetical protein	0.006	0.2512	0.2871
Echinococcus granulosus	sentrin specific protease 1	0.0035	0.0857	0.1813
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3566	0.4101
Brugia malayi	beta-lactamase	0.0027	0.0348	0.0345
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3566	0.7517
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0171	0.9671	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0034	0.0816	0.1634
Leishmania major	hypothetical protein, conserved	0.0027	0.0348	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3566	0.7517
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3566	0.7517
Toxoplasma gondii	ABC1 family protein	0.0027	0.0348	0.0633
Brugia malayi	TAR-binding protein	0.0076	0.3566	0.4101
Trypanosoma brucei	hypothetical protein, conserved	0.0027	0.0348	0.5
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0348	0.0345
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0062	0.2622	0.5193
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0027	0.0348	0.0345
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0094	0.4726	1
Onchocerca volvulus		0.0027	0.0348	0.0297
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0027	0.0348	0.0633
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0155	0.8618	1
Loa Loa (eye worm)	hypothetical protein	0.0094	0.4726	0.5456
Trypanosoma cruzi	hypothetical protein, conserved	0.0027	0.0348	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.0816	0.1634
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4726	0.5
Loa Loa (eye worm)	hypothetical protein	0.0041	0.128	0.1433
Mycobacterium leprae	ATP-dependent Clp protease proteolytic subunit 1	0.0033	0.0723	0.0855
Onchocerca volvulus		0.0027	0.0348	0.0297
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0035	0.0857	0.5
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.4726	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0034	0.0816	0.0891
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0034	0.0816	0.1634
Brugia malayi	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0035	0.0857	0.0939
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0033	0.0723	0.1433
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.0094	0.4726	1
Onchocerca volvulus		0.0027	0.0348	0.0297
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0062	0.2622	0.5497
Brugia malayi	RNA binding protein	0.0076	0.3566	0.4101
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0034	0.0816	0.1727
Trichomonas vaginalis	Clan CE, family C48, Ulp1-like cysteine peptidase	0.0035	0.0857	0.0527
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0035	0.0857	0.1721
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0027	0.0348	0.0345
Plasmodium vivax	sentrin-specific protease 1, putative	0.0035	0.0857	0.1721
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0094	0.4726	1
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3566	0.7517
Toxoplasma gondii	hypothetical protein	0.0033	0.0723	0.1433
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0027	0.0348	0.0633
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3566	0.7517
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0348	0.0345
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.0094	0.4726	1
Echinococcus granulosus	beta LACTamase domain containing family member	0.0027	0.0348	0.0737
Echinococcus multilocularis	sentrin specific protease 1	0.0035	0.0857	0.1721
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.2512	0.2871
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0094	0.4726	1
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3566	0.4101
Trypanosoma cruzi	hypothetical protein, conserved	0.0027	0.0348	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0034	0.0816	0.0891
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0062	0.2622	0.2439
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0857	0.0939

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 89.185 uM	PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for biased ligands (agonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.9433 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	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: CHEMBL1881016

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 1551255