TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 426.552 | Formula: C24H34N4O3
H donors: 4 H acceptors: 3 LogP: 3.77 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CNC(C(=O)NC(C(=O)NC(C(=O)Nc1cccc2c1cccc2)C(C)C)C(C)C)C
InChi: 1S/C24H34N4O3/c1-14(2)20(28-24(31)21(15(3)4)27-22(29)16(5)25-6)23(30)26-19-13-9-11-17-10-7-8-12-18(17)19/h7-16,20-21,25H,1-6H3,(H,26,30)(H,27,29)(H,28,31)
InChiKey: ZLKBWOYLJUESSU-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	SMAD family member 2	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
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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Echinococcus multilocularis	peregrin	0.0057	0.0548	0.2111
Echinococcus granulosus	chromobox protein 1	0.0136	0.1798	0.693
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.0853	0.1226
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0058	0.0569	1
Echinococcus granulosus	FAD dependent oxidoreductase domain containing protein	0.0055	0.0511	0.197
Echinococcus granulosus	chromobox protein 1	0.0136	0.1798	0.693
Echinococcus granulosus	peregrin	0.0057	0.0548	0.2111
Leishmania major	hypothetical protein, conserved	0.0055	0.0511	0.5
Chlamydia trachomatis	D-amino acid dehydrogenase	0.0055	0.0511	0.5
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	hypothetical protein	0.0098	0.119	0.119
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.035	0.035
Brugia malayi	chromobox protein homolog 3	0.0076	0.0853	0.1406
Onchocerca volvulus		0.0463	0.6956	1
Trypanosoma cruzi	Present in the outer mitochondrial membrane proteome 20	0.0055	0.0511	0.5
Onchocerca volvulus		0.006	0.0593	0.0852
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0548	0.0548
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.035	0.1349
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.0065	0.0679	0.0679
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	jmjC domain-containing protein	0.0069	0.0737	0.0737
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0055	0.0511	0.5
Brugia malayi	Pre-SET motif family protein	0.0407	0.6069	1
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0057	0.0548	0.2111
Echinococcus granulosus	PHD finger protein rhinoceros	0.0057	0.0548	0.2111
Echinococcus granulosus	glycerol 3 phosphate dehydrogenase	0.0055	0.0511	0.197
Echinococcus granulosus	lysine specific demethylase 5A	0.0069	0.0737	0.2841
Echinococcus multilocularis	lysine specific demethylase 5A	0.0069	0.0737	0.2841
Trichomonas vaginalis	chromobox protein, putative	0.0136	0.1798	0.2584
Brugia malayi	Heterochromatin protein 1	0.0136	0.1798	0.2962
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase, putative	0.0055	0.0511	0.5
Brugia malayi	PHD-finger family protein	0.0057	0.0548	0.0902
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0187	0.2594	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0569	0.0569
Loa Loa (eye worm)	glycerol-3-phosphate dehydrogenase	0.0055	0.0511	0.0511
Echinococcus granulosus	inhibitor of apoptosis protein	0.0065	0.0679	0.2618
Leishmania major	glycerol-3-phosphate dehydrogenase-like protein	0.0055	0.0511	0.5
Toxoplasma gondii	FAD-dependent glycerol-3-phosphate dehydrogenase	0.0055	0.0511	0.8979
Schistosoma mansoni	hypothetical protein	0.0065	0.0679	0.0679
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.0679	0.1119
Schistosoma mansoni	fad oxidoreductase	0.0055	0.0511	0.0511
Onchocerca volvulus	Pyruvate dehydrogenase phosphatase regulatory subunit, mitochondrial homolog	0.0055	0.0511	0.0735
Plasmodium vivax	hypothetical protein, conserved	0.0057	0.0548	0.9622
Brugia malayi	Bromodomain containing protein	0.0057	0.0548	0.0902
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.035	0.0577
Trypanosoma cruzi	glycerol-3-phosphate dehydrogenase (FAD-dependent), putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1922	0.1922
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0737	0.0737
Schistosoma mansoni	inhibitor of apoptosis protein	0.0065	0.0679	0.0679
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0187	0.2594	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0407	0.6069	0.6069
Onchocerca volvulus	Dimethylglycine dehydrogenase, mitochondrial homolog	0.0055	0.0511	0.0735
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.0065	0.0679	0.2618
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0511	0.0511
Brugia malayi	RE18450p	0.0055	0.0511	0.0842
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.035	0.1349
Mycobacterium leprae	PROBABLE D-AMINO ACID OXIDASE AAO	0.0656	1	1
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0945	0.1358
Brugia malayi	jmjC domain containing protein	0.0187	0.2594	0.4274
Brugia malayi	pyruvate dehydrogenase phosphatase regulatory subunit precursor	0.0055	0.0511	0.0842
Schistosoma mansoni	chromobox protein	0.0136	0.1798	0.1798
Mycobacterium tuberculosis	Probable D-amino acid oxidase Aao	0.0602	0.9137	1
Plasmodium vivax	SET domain protein, putative	0.0058	0.0569	1
Echinococcus multilocularis	Chromobox protein 3	0.0022	0.000000038578	0.00000014871
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.035	0.1349
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.035	0.1349
Onchocerca volvulus	Putative fad oxidoreductase	0.0055	0.0511	0.0735
Loa Loa (eye worm)	hypothetical protein	0.006	0.0593	0.0593
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0501	0.0721
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0511	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0853	0.0853
Trypanosoma cruzi	FAD dependent oxidoreductase, putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.035	0.035
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.0065	0.0679	0.2618
Trypanosoma brucei	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0055	0.0511	0.5
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0679	0.0679
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0057	0.0548	0.0548
Loa Loa (eye worm)	jmjC domain-containing protein	0.0118	0.1505	0.1505
Echinococcus granulosus	Chromobox protein 3	0.0022	0.000000038578	0.00000014871
Brugia malayi	cDNA sequence BC016226	0.0055	0.0511	0.0842
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0058	0.0569	0.2194
Trichomonas vaginalis	conserved hypothetical protein	0.0076	0.0853	0.1226
Plasmodium falciparum	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0055	0.0511	0.9331
Leishmania major	hypothetical protein, conserved	0.0055	0.0511	0.5
Echinococcus multilocularis	glycerol 3 phosphate dehydrogenase	0.0055	0.0511	0.197
Trichomonas vaginalis	set domain proteins, putative	0.0463	0.6956	1
Trypanosoma brucei	electron transfer flavoprotein-ubiquinone oxidoreductase, putative	0.0055	0.0511	0.5
Plasmodium falciparum	phd finger protein, putative	0.0057	0.0548	1
Brugia malayi	SET domain containing protein	0.0024	0.0034	0.0056
Echinococcus multilocularis	FAD dependent oxidoreductase domain containing protein	0.0055	0.0511	0.197
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0058	0.0569	0.2194
Loa Loa (eye worm)	hypothetical protein	0.0055	0.0511	0.0511
Schistosoma mansoni	fad oxidoreductase	0.0055	0.0511	0.0511
Brugia malayi	dimethylglycine dehydrogenase, mitochondrial precursor, putative	0.0055	0.0511	0.0842
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0569	0.0569
Schistosoma mansoni	hypothetical protein	0.0057	0.0548	0.0548
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0056	0.0535	0.2063
Onchocerca volvulus	Deterin homolog	0.0065	0.0679	0.0976
Echinococcus granulosus	histone lysine methyltransferase setb	0.0058	0.0569	0.2194
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.035	0.035
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0069	0.0737	0.0737
Schistosoma mansoni	d-amino acid oxidase	0.0656	1	1
Schistosoma mansoni	jumonji domain containing protein	0.0148	0.1989	0.1989
Toxoplasma gondii	hypothetical protein	0.0055	0.0511	0.8979
Onchocerca volvulus		0.0081	0.0921	0.1324
Echinococcus granulosus	jumonji domain containing protein	0.0079	0.09	0.3469
Mycobacterium ulcerans	D-amino acid oxidase Aao	0.0656	1	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0081	0.0921	0.0921
Echinococcus multilocularis	chromobox protein 1	0.0136	0.1798	0.693
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0569	0.0569
Trichomonas vaginalis	chromobox protein, putative	0.0082	0.0945	0.1358
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0055	0.0511	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0058	0.0569	0.0569
Giardia lamblia	PHD finger protein 15	0.0057	0.0548	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1922	0.1922
Echinococcus multilocularis	chromobox protein 1	0.0136	0.1798	0.693
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.035	0.035
Plasmodium vivax	FAD-dependent glycerol-3-phosphate dehydrogenase, putative	0.0055	0.0511	0.8979
Echinococcus multilocularis	inhibitor of apoptosis protein	0.0065	0.0679	0.2618
Loa Loa (eye worm)	PHD-finger family protein	0.0057	0.0548	0.0548
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.0065	0.0679	0.1119
Loa Loa (eye worm)	heterochromatin protein 1	0.0136	0.1798	0.1798
Trichomonas vaginalis	conserved hypothetical protein	0.0054	0.0501	0.0721
Brugia malayi	MH2 domain containing protein	0.0144	0.1922	0.3168
Schistosoma mansoni	chromobox protein	0.0136	0.1798	0.1798
Trypanosoma brucei	FAD dependent oxidoreductase, putative	0.0055	0.0511	0.5
Onchocerca volvulus		0.0065	0.0679	0.0976
Brugia malayi	jmjC domain containing protein	0.0069	0.0737	0.1214
Brugia malayi	Pre-SET motif family protein	0.0058	0.0569	0.0938
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0076	0.0853	0.1226
Schistosoma mansoni	NAD dehydrogenase	0.0055	0.0511	0.0511
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0548	0.9622
Onchocerca volvulus	Alhambra homolog	0.0057	0.0548	0.0787
Trypanosoma cruzi	L-2-hydroxyglutarate dehydrogenase, mitochondrial, putative	0.0055	0.0511	0.5
Entamoeba histolytica	anaerobic glycerol-3-phosphate dehydrogenase subunit A, putative	0.0055	0.0511	1
Schistosoma mansoni	glycerol-3-phosphate dehydrogenase	0.0055	0.0511	0.0511
Loa Loa (eye worm)	hypothetical protein	0.0065	0.0679	0.0679
Onchocerca volvulus		0.0022	0.000000038578	0.000000055456
Schistosoma mansoni	ATP:guanidino kinase (Smc74)	0.0055	0.0511	0.0511
Toxoplasma gondii	PHD-finger domain-containing protein	0.0057	0.0548	0.9622
Trichomonas vaginalis	chromobox protein, putative	0.0136	0.1798	0.2584
Echinococcus multilocularis	jumonji domain containing protein	0.0079	0.09	0.3469
Trypanosoma brucei	glycerol-3-phosphate dehydrogenase (FAD-dependent), mitochondrial	0.0055	0.0511	0.5
Onchocerca volvulus	Heterochromatin protein 1 homolog	0.0082	0.0945	0.1358

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	15.8489 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)	31.6228 uM	PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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: CHEMBL1900932

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 1539110