TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 319.379 | Formula: C15H17N3O3S
H donors: 0 H acceptors: 3 LogP: 3.83 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: O=C(C1CCCCC1)/N=c/1\sc2c(n1C)ccc(c2)[N+](=O)[O-]
InChi: 1S/C15H17N3O3S/c1-17-12-8-7-11(18(20)21)9-13(12)22-15(17)16-14(19)10-5-3-2-4-6-10/h7-10H,2-6H2,1H3/b16-15-
InChiKey: BPWSYVDLQPACAI-NXVVXOECSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAB9A, member RAS oncogene family	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Plasmodium falciparum	ras-related protein Rab-5B	RAB9A, member RAS oncogene family	201 aa	165 aa	30.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.021	0.2275	0.0492
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0398	0.5242	0.4144
Schistosoma mansoni	nuclear receptor	0.0188	0.1919	0.353
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.021	0.2275	0.0492
Loa Loa (eye worm)	DR-78	0.0188	0.1919	0.0054
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0188	0.1919	0.2759
Brugia malayi	nuclear receptor RXR	0.0188	0.1919	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0398	0.5242	0.4144
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0398	0.5242	1
Schistosoma mansoni	zinc finger protein	0.0188	0.1919	0.353
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.021	0.2275	0.4223
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2	0.0073	0.0106	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0398	0.5242	1
Schistosoma mansoni	acetyl-CoA carboxylase	0.0192	0.1982	0.3652
Loa Loa (eye worm)	hypothetical protein	0.021	0.2275	0.0492
Echinococcus granulosus	nuclear receptor nhr 48	0.0188	0.1919	0.2759
Brugia malayi	ecdysone receptor	0.0188	0.1919	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Brugia malayi	Nuclear hormone receptor-like 1	0.021	0.2275	0.0492
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0398	0.5242	0.7816
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0401	0.5287	0.4198
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0398	0.5242	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0398	0.5242	0.4144
Toxoplasma gondii	acetyl-coA carboxylase ACC2	0.0192	0.1982	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0398	0.5242	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Schistosoma mansoni	nuclear hormone receptor	0.0188	0.1919	0.353
Loa Loa (eye worm)	hypothetical protein	0.021	0.2275	0.0492
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.021	0.2275	0.4223
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0188	0.1919	0.2759
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Mycobacterium ulcerans	bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3	0.0073	0.0106	0.5
Brugia malayi	nuclear receptor NHR-67	0.0188	0.1919	0.0054
Mycobacterium ulcerans	acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1	0.0073	0.0106	0.5
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0398	0.5242	1
Leishmania major	acetyl-CoA carboxylase, putative	0.0192	0.1982	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0398	0.5242	0.7816
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0398	0.5242	0.4144
Brugia malayi	Nuclear hormone receptor E75	0.0188	0.1919	0.0054
Mycobacterium ulcerans	pyruvate carboxylase	0.0073	0.0106	0.5
Onchocerca volvulus	Protein ultraspiracle homolog	0.0398	0.5242	0.4967
Schistosoma mansoni	thyroid hormone receptor	0.0398	0.5242	1
Schistosoma mansoni	coup transcription factor	0.0398	0.5242	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0223	0.2479	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0398	0.5242	0.7816
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0398	0.5242	0.4144
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0398	0.5242	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0398	0.5242	0.4144
Mycobacterium leprae	Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP)	0.0073	0.0106	0.5
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0398	0.5242	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Schistosoma mansoni	nuclear receptor nhr-48	0.0188	0.1919	0.353
Schistosoma mansoni	retinoic acid receptor RXR	0.0398	0.5242	1
Brugia malayi	nuclear hormone receptor family member odr-7	0.0188	0.1919	0.0054
Brugia malayi	hypothetical protein	0.021	0.2275	0.0492
Onchocerca volvulus	Bile acid receptor homolog	0.0398	0.5242	0.4967
Brugia malayi	hypothetical protein	0.021	0.2275	0.0492
Plasmodium vivax	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0139	0.1145	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0398	0.5242	0.4144
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0612	0.861	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0398	0.5242	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0398	0.5242	0.7816
Brugia malayi	Steroid receptor seven-up type 2	0.0398	0.5242	0.4144
Loa Loa (eye worm)	hypothetical protein	0.021	0.2275	0.0492
Toxoplasma gondii	acetyl-CoA carboxylase ACC1	0.0192	0.1982	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0398	0.5242	1
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0398	0.5242	1
Brugia malayi	nuclear receptor NHR-88	0.0188	0.1919	0.0054
Loa Loa (eye worm)	nuclear hormone receptor	0.0188	0.1919	0.0054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0398	0.5242	0.4144
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0398	0.5242	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Schistosoma mansoni	thyroid hormone receptor	0.0398	0.5242	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0188	0.1919	0.0054
Echinococcus multilocularis	ecdysone induced protein 78C	0.0398	0.5242	1
Onchocerca volvulus		0.0398	0.5242	0.4967
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0188	0.1919	0.353
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0188	0.1919	0.353
Echinococcus multilocularis	FTZ F1 alpha	0.0398	0.5242	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0398	0.5242	1
Schistosoma mansoni	nuclear hormone receptor	0.0188	0.1919	0.353
Loa Loa (eye worm)	steroid hormone receptor	0.07	1	1
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0188	0.1919	0.353
Brugia malayi	orphan nuclear receptor NR2E1	0.0188	0.1919	0.0054
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0188	0.1919	0.0054
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0188	0.1919	0.353
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0398	0.5242	1
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0188	0.1919	0.353
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0398	0.5242	0.7816
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0398	0.5242	0.4144
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.021	0.2275	0.3301
Brugia malayi	nuclear hormone receptor	0.0398	0.5242	0.4144
Schistosoma mansoni	nuclear hormone receptor	0.0398	0.5242	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0398	0.5242	0.4144
Brugia malayi	conserved hypotetical protein	0.0188	0.1919	0.0054
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0188	0.1919	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0188	0.1919	0.353
Plasmodium falciparum	biotin carboxylase subunit of acetyl CoA carboxylase, putative	0.0139	0.1145	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0188	0.1919	0.353
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0188	0.1919	0.2759
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Brugia malayi	hypothetical protein	0.0188	0.1919	0.0054
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0398	0.5242	0.4144
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.021	0.2275	0.4223
Brugia malayi	nuclear receptor NHR-88	0.0398	0.5242	0.4144
Loa Loa (eye worm)	hypothetical protein	0.021	0.2275	0.0492
Brugia malayi	Nuclear hormone receptor E75	0.0188	0.1919	0.0054
Brugia malayi	Nuclear hormone receptor-like 1	0.0398	0.5242	0.4144
Brugia malayi	nuclear receptor RXR	0.021	0.2275	0.0492
Echinococcus multilocularis	nuclear receptor nhr 48	0.0188	0.1919	0.353
Brugia malayi	nuclear hormone receptor	0.0401	0.5287	0.4198
Schistosoma mansoni	RAR-like nuclear receptor	0.0398	0.5242	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0398	0.5242	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0398	0.5242	0.7816
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0188	0.1919	0.2759
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0398	0.5242	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0398	0.5242	0.4144
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Echinococcus granulosus	thyroid hormone receptor alpha	0.0489	0.6677	1
Chlamydia trachomatis	biotin carboxylase	0.0066	0	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0398	0.5242	0.4144
Trypanosoma brucei	acetyl-CoA carboxylase	0.0192	0.1982	1
Brugia malayi	hypothetical protein	0.0188	0.1919	0.0054
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0398	0.5242	0.4144
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0398	0.5242	0.7816
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0398	0.5242	0.4144
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0398	0.5242	0.4144
Brugia malayi	ecdysteroid receptor	0.0398	0.5242	0.4144
Brugia malayi	Nuclear hormone receptor-like 1	0.021	0.2275	0.0492
Echinococcus granulosus	FTZ F1 alpha	0.0398	0.5242	0.7816
Loa Loa (eye worm)	hypothetical protein	0.0188	0.1919	0.0054
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0398	0.5242	0.7816
Wolbachia endosymbiont of Brugia malayi	Acetyl/propionyl-CoA carboxylase, alpha subunit	0.0073	0.0106	0.5
Loa Loa (eye worm)	hypothetical protein	0.0398	0.5242	0.4144
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0398	0.5242	0.4144
Brugia malayi	tailless protein	0.0188	0.1919	0.0054
Loa Loa (eye worm)	hypothetical protein	0.0213	0.2319	0.0546
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0398	0.5242	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0398	0.5242	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0398	0.5242	1
Trypanosoma cruzi	acetyl-CoA carboxylase	0.0119	0.0828	1
Echinococcus granulosus	acetyl coenzyme A carboxylase 1	0.0192	0.1982	0.2855
Echinococcus multilocularis	acetyl coenzyme A carboxylase 1	0.0192	0.1982	0.3652
Schistosoma mansoni	nuclear receptor	0.0188	0.1919	0.353

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.6169 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	14.581 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)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23
Plasmodium falciparum	ChEMBL23

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: CHEMBL3214003

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 1890766