TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 379.412 | Formula: C20H21N5O3
H donors: 2 H acceptors: 4 LogP: 2.28 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OCCNCCn1nc2c3c1ccc(c3n(c1c2cccc1)CC=C)[N+](=O)[O-]
InChi: 1S/C20H21N5O3/c1-2-11-23-15-6-4-3-5-14(15)19-18-16(7-8-17(20(18)23)25(27)28)24(22-19)12-9-21-10-13-26/h2-8,21,26H,1,9-13H2
InChiKey: NFHOBFOYRVPQMI-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)	abnormal chemotaxis protein 14	0.0042	0.167	0.3039
Echinococcus multilocularis	Niemann Pick C1 protein	0.014	0.8117	0.7846
Plasmodium falciparum	acyl-CoA synthetase	0.0018	0.0063	0.5
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0018	0.0063	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.1259	0.0989
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0456	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0456	1
Loa Loa (eye worm)	hypothetical protein	0.0098	0.5351	1
Schistosoma mansoni	hypothetical protein	0.0041	0.157	0.0356
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0099	0.545	0.4795
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0456	1
Schistosoma mansoni	hypothetical protein	0.0169	1	1
Entamoeba histolytica	hypothetical protein	0.0036	0.1259	0.0989
Schistosoma mansoni	hypothetical protein	0.0041	0.157	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0456	0.0742
Echinococcus granulosus	sentrin specific protease 7	0.0147	0.8576	0.8371
Onchocerca volvulus		0.0024	0.0456	0.5
Echinococcus granulosus	Protein patched homolog 1	0.0042	0.167	0.047
Echinococcus multilocularis	geminin	0.0169	1	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0456	0.5
Schistosoma mansoni	hypothetical protein	0.0041	0.157	0.0356
Loa Loa (eye worm)	hypothetical protein	0.0042	0.167	0.3039
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0147	0.8576	1
Mycobacterium ulcerans	hypothetical protein	0.0024	0.0456	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0024	0.0456	1
Echinococcus granulosus	sterol regulatory element binding protein	0.0042	0.167	0.047
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0147	0.8576	0.8371
Echinococcus multilocularis	expressed conserved protein	0.0134	0.7732	0.7405
Loa Loa (eye worm)	hypothetical protein	0.0051	0.2293	0.4216
Entamoeba histolytica	hypothetical protein	0.0036	0.1259	0.0989
Echinococcus granulosus	expressed conserved protein	0.0134	0.7732	0.7405
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0456	0.5
Echinococcus granulosus	Niemann Pick C1 protein	0.014	0.8117	0.7846
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0024	0.0456	1
Echinococcus multilocularis	expressed conserved protein	0.0092	0.496	0.4233
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0456	0.0742
Schistosoma mansoni	hypothetical protein	0.0169	1	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0098	0.5351	0.4681
Echinococcus multilocularis	protein dispatched 1	0.0048	0.2061	0.0917
Leishmania major	4-coumarate:coa ligase-like protein	0.0024	0.0456	0.5
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0024	0.0456	1
Echinococcus multilocularis	sentrin specific protease 7	0.0147	0.8576	0.8371
Echinococcus multilocularis	Niemann Pick C1 protein	0.0098	0.5351	0.4681
Echinococcus multilocularis	protein patched	0.0042	0.167	0.047
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0024	0.0456	1
Schistosoma mansoni	patched 1	0.0042	0.167	0.047
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0024	0.0456	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0018	0.0063	0.5
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0456	0.0742
Echinococcus multilocularis	sterol regulatory element binding protein	0.0042	0.167	0.047
Echinococcus granulosus	expressed conserved protein	0.0092	0.496	0.4233
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0018	0.0063	0.139
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0098	0.5351	0.6028
Trichomonas vaginalis	conserved hypothetical protein	0.0042	0.167	0.5
Brugia malayi	Niemann-Pick C1 protein precursor	0.0098	0.5351	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0024	0.0456	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0024	0.0456	1
Brugia malayi	CHE-14 protein	0.0042	0.167	0.2481
Entamoeba histolytica	hypothetical protein	0.0036	0.1259	0.0989
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0024	0.0456	1
Brugia malayi	hypothetical protein	0.0036	0.1259	0.1641
Schistosoma mansoni	hypothetical protein	0.0041	0.157	0.0356

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 1.22 uM	Growth inhibition against human colon carcinoma HCT-8 cell line	ChEMBL.	8280289
IC50 (functional)	= 1.22 uM	Growth inhibition against human colon carcinoma HCT-8 cell line	ChEMBL.	8280289
IC50 (functional)	= 2.71 uM	Growth inhibition against mouse leukemia L1210 cell line	ChEMBL.	8280289
IC50 (functional)	= 2.71 uM	Growth inhibition against mouse leukemia L1210 cell line	ChEMBL.	8280289

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23	8280289
Mus musculus	ChEMBL23	8280289

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 204679