TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 418.531 | Formula: C25H30N4O2
H donors: 1 H acceptors: 2 LogP: 3.93 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C(c1ccco1)N1CCN(CC1)c1cc(C)nc2c1cccc2)NC1CCCC1
InChi: 1S/C25H30N4O2/c1-18-17-22(20-9-4-5-10-21(20)26-18)28-12-14-29(15-13-28)24(23-11-6-16-31-23)25(30)27-19-7-2-3-8-19/h4-6,9-11,16-17,19,24H,2-3,7-8,12-15H2,1H3,(H,27,30)
InChiKey: IRVTXJAFEVXVAM-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

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	histone methyltransferase	0.0018	0.0243	0.0521
Echinococcus multilocularis	cpg binding protein	0.0061	0.1336	0.1298
Leishmania major	alpha glucosidase II subunit, putative	0.0035	0.0693	0.2857
Trypanosoma brucei	glucosidase, putative	0.0035	0.0693	0.2857
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0091	0.2109	1
Schistosoma mansoni	RAR-like nuclear receptor	0.001	0.0044	0.0044
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0091	0.2109	0.5414
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2076	0.2076
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0693	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0187	0.0375
Schistosoma mansoni	cpg binding protein	0.0058	0.1253	0.1253
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.001	0.0044	0.0044
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.001	0.0044	0.0044
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0035	0.0693	0.17
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0126	0.0082
Brugia malayi	Helix-loop-helix DNA-binding domain containing protein	0.0107	0.2504	0.6451
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0187	0.0308
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0126	0.0082
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.3857	0.383
Brugia malayi	Glycosyl hydrolases family 31 protein	0.016	0.3857	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0013	0.0126	0.0215
Plasmodium vivax	isocitrate dehydrogenase [NADP], mitochondrial, putative	0.0016	0.0187	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0014	0.0154	0.011
Brugia malayi	Protein kinase domain containing protein	0.0091	0.2109	0.5414
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0579	0.0537
Schistosoma mansoni	coup transcription factor	0.001	0.0044	0.0044
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.2076	0.2041
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.2282	0.5869
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.001	0.0044	0.0044
Echinococcus granulosus	GPCR family 2	0.0031	0.0579	0.0537
Echinococcus granulosus	transcription factor eb	0.0107	0.2504	0.2471
Brugia malayi	MH2 domain containing protein	0.0118	0.2792	0.7206
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0187	0.0308
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0126	0.0082
Echinococcus multilocularis	dnaJ subfamily B	0.0402	1	1
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0035	0.0693	0.17
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0693	1
Schistosoma mansoni	hypothetical protein	0.0402	1	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.2282	0.5869
Echinococcus granulosus	neutral alpha glucosidase AB	0.0035	0.0693	0.0651
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.2792	0.7206
Loa Loa (eye worm)	hypothetical protein	0.0091	0.2097	0.5383
Loa Loa (eye worm)	hypothetical protein	0.0067	0.1493	0.3801
Entamoeba histolytica	hypothetical protein	0.0037	0.0725	0.3019
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0579	0.0537
Schistosoma mansoni	serine/threonine protein kinase	0.0091	0.2109	0.2109
Schistosoma mansoni	hypothetical protein	0.0037	0.0725	0.0725
Entamoeba histolytica	protein kinase, putative	0.0091	0.2109	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0187	0.0144
Schistosoma mansoni	cpg binding protein	0.0061	0.1336	0.1336
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0014	0.0154	0.0154
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0187	0.0187
Echinococcus multilocularis	transcription factor eb	0.0107	0.2504	0.2471
Schistosoma mansoni	hypothetical protein	0.0067	0.1493	0.1493
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0187	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0579	0.1401
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0579	0.1401
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0693	0.2857
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0014	0.0154	0.011
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.0725	0.0683
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0579	0.0537
Schistosoma mansoni	hypothetical protein	0.0031	0.0579	0.0579
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.009	0.2076	0.2041
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0693	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0091	0.2109	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.1493	0.3801
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0091	0.2109	1
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0693	1
Echinococcus multilocularis	dual specificity	0.0091	0.2109	0.2073
Onchocerca volvulus		0.0093	0.2142	0.5964
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0187	0.0144
Entamoeba histolytica	hypothetical protein	0.0037	0.0725	0.3019
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0035	0.0693	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0579	0.0579
Echinococcus granulosus	dual specificity	0.0091	0.2109	0.2073
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0187	0.0308
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0187	0.0144
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.001	0.0044	0.0044
Entamoeba histolytica	protein kinase domain containing protein	0.0091	0.2109	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0579	0.0537
Schistosoma mansoni	cpg binding protein	0.0061	0.1336	0.1336
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0035	0.0693	0.2857
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0579	0.1401
Echinococcus granulosus	lysosomal alpha glucosidase	0.016	0.3857	0.383
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.0725	0.0683
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0018	0.0243	0.0199
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0126	0.0082
Mycobacterium tuberculosis	Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP)	0.0016	0.0187	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.0725	0.0725
Onchocerca volvulus	Uncharacterized family 31 glucosidase KIAA1161 homolog	0.0013	0.0126	0.0233
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2076	0.2076
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0109	0.2562	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.009	0.2076	0.533
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0035	0.0693	1
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0035	0.0693	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.2076	0.2041
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0013	0.0126	0.0082
Onchocerca volvulus		0.0148	0.3562	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0579	0.0579
Echinococcus multilocularis	lysosomal alpha glucosidase	0.016	0.3857	0.383
Echinococcus granulosus	cpg binding protein	0.0061	0.1336	0.1298
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0044	0.0044
Schistosoma mansoni	hypothetical protein	0.0031	0.0579	0.0579
Brugia malayi	hypothetical protein	0.0148	0.3562	0.9226
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0187	0.0308
Loa Loa (eye worm)	hypothetical protein	0.0091	0.2097	0.5383
Loa Loa (eye worm)	hypothetical protein	0.0106	0.2491	0.6417
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0013	0.0126	0.0082
Entamoeba histolytica	hypothetical protein	0.0037	0.0725	0.3019
Schistosoma mansoni	steroid hormone receptor ad4bp	0.001	0.0044	0.0044
Onchocerca volvulus		0.0058	0.1253	0.3436
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0014	0.0154	0.011
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.016	0.3857	1
Entamoeba histolytica	hypothetical protein	0.0091	0.2109	1
Entamoeba histolytica	protein kinase, putative	0.0091	0.2109	1
Schistosoma mansoni	nuclear hormone receptor	0.001	0.0044	0.0044
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0013	0.0126	0.0082
Loa Loa (eye worm)	hypothetical protein	0.0148	0.3562	0.9226
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0579	0.0537
Brugia malayi	CXXC zinc finger family protein	0.0058	0.1253	0.317
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.009	0.2076	0.2041
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0693	0.2857
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0035	0.0693	0.2128
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0579	0.1401
Entamoeba histolytica	hypothetical protein	0.0037	0.0725	0.3019
Loa Loa (eye worm)	hypothetical protein	0.0098	0.2282	0.5869
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0187	0.0144
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0187	0.0144
Schistosoma mansoni	alpha glucosidase	0.0035	0.0693	0.0693
Schistosoma mansoni	alpha-glucosidase	0.0138	0.3291	0.3291
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0187	0.0375
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.009	0.2076	0.533
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.001	0.0044	0.0044
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0091	0.2109	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0058	0.1253	0.317
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0187	0.0144
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.2792	0.7206
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.2282	0.5869
Schistosoma mansoni	retinoic acid receptor RXR	0.001	0.0044	0.0044
Schistosoma mansoni	thyroid hormone receptor	0.001	0.0044	0.0044
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0018	0.0243	0.0199
Brugia malayi	hypothetical protein	0.0037	0.0725	0.1785
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0122	0.2893	0.2893
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0126	0.0215
Brugia malayi	F/Y-rich N-terminus family protein	0.0018	0.0237	0.0505
Trichomonas vaginalis	alpha-glucosidase, putative	0.0013	0.0126	0.0082
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0693	1
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0014	0.0154	0.011
Plasmodium falciparum	isocitrate dehydrogenase [NADP], mitochondrial	0.0016	0.0187	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0035	0.0693	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.009	0.2076	0.2076
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.001	0.0044	0.0044
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0187	0.0375
Schistosoma mansoni	alpha-glucosidase	0.0138	0.3291	0.3291
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0035	0.0693	0.0651
Loa Loa (eye worm)	helix-loop-helix DNA-binding domain-containing protein	0.0106	0.2491	0.6417
Trypanosoma cruzi	hypothetical protein, conserved	0.0035	0.0693	0.2857

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	27.3 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	80 uM	PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (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: CHEMBL2135409

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 1708615