TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.419 | Formula: C16H20N4O5S
H donors: 4 H acceptors: 5 LogP: 0.34 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC[C@H]1O[C@@H](C[C@@H]1O)c1nnc(s1)NC(=O)NCc1ccc(cc1)OC
InChi: 1S/C16H20N4O5S/c1-24-10-4-2-9(3-5-10)7-17-15(23)18-16-20-19-14(26-16)12-6-11(22)13(8-21)25-12/h2-5,11-13,21-22H,6-8H2,1H3,(H2,17,18,20,23)/t11-,12-,13+/m0/s1
InChiKey: RTWHMTGMTSLJRM-RWMBFGLXSA-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)	RNA binding protein	0.0072	0.3481	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0889	0.2555
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0018	0.037	0.1064
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0889	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0027	0.0889	1
Echinococcus multilocularis	tar DNA binding protein	0.0072	0.3481	0.3481
Schistosoma mansoni	hypothetical protein	0.0187	1	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.002	0.0497	0.5
Entamoeba histolytica	hypothetical protein	0.0041	0.1691	1
Schistosoma mansoni	hypothetical protein	0.0018	0.037	0.037
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0072	0.3481	1
Schistosoma mansoni	transcription factor LCR-F1	0.0041	0.1691	0.1691
Brugia malayi	RNA recognition motif domain containing protein	0.0072	0.3481	1
Schistosoma mansoni	hypothetical protein	0.0041	0.1691	0.1691
Entamoeba histolytica	hypothetical protein	0.0041	0.1691	1
Plasmodium falciparum	acyl-CoA synthetase	0.002	0.0497	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.1567	0.4503
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.2599	0.7465
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3481	0.3481
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0889	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0018	0.037	0.037
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0041	0.1691	0.1691
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0027	0.0889	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0889	0.5
Loa Loa (eye worm)	hypothetical protein	0.002	0.0497	0.1429
Loa Loa (eye worm)	hypothetical protein	0.002	0.0497	0.1429
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0041	0.1691	0.1691
Entamoeba histolytica	hypothetical protein	0.0041	0.1691	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.2599	0.7465
Mycobacterium ulcerans	hypothetical protein	0.0027	0.0889	1
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3481	0.3481
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0889	0.2555
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3481	0.3481
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0027	0.0889	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0018	0.037	0.037
Schistosoma mansoni	hypothetical protein	0.0018	0.037	0.037
Loa Loa (eye worm)	hypothetical protein	0.0018	0.037	0.1064
Echinococcus multilocularis	geminin	0.0187	1	1
Brugia malayi	TAR-binding protein	0.0072	0.3481	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0027	0.0889	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.0497	0.1429
Brugia malayi	Latrophilin receptor protein 2	0.0018	0.037	0.1064
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.002	0.0497	0.139
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3481	0.3481
Loa Loa (eye worm)	TAR-binding protein	0.0072	0.3481	1
Entamoeba histolytica	hypothetical protein	0.0041	0.1691	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0889	0.2555
Brugia malayi	RNA binding protein	0.0072	0.3481	1
Echinococcus granulosus	tar DNA binding protein	0.0072	0.3481	0.3481
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0027	0.0889	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0889	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0889	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0018	0.037	0.037
Brugia malayi	hypothetical protein	0.0041	0.1691	0.4859
Schistosoma mansoni	hypothetical protein	0.0018	0.037	0.037
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0018	0.037	0.1064
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0018	0.037	0.037
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0889	0.2555
Echinococcus multilocularis	GPCR, family 2	0.0018	0.037	0.037
Loa Loa (eye worm)	hypothetical protein	0.002	0.0497	0.1429
Schistosoma mansoni	hypothetical protein	0.0018	0.037	0.037
Leishmania major	4-coumarate:coa ligase-like protein	0.0027	0.0889	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0072	0.3481	0.3481
Schistosoma mansoni	hypothetical protein	0.0039	0.1567	0.1567
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.002	0.0497	0.5
Echinococcus granulosus	GPCR family 2	0.0018	0.037	0.037
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.2599	0.7465
Loa Loa (eye worm)	hypothetical protein	0.0039	0.1567	0.4503
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0027	0.0889	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0889	0.2555
Loa Loa (eye worm)	hypothetical protein	0.0057	0.2599	0.7465
Loa Loa (eye worm)	hypothetical protein	0.002	0.0497	0.1429
Mycobacterium ulcerans	acyl-CoA synthetase	0.0027	0.0889	1
Schistosoma mansoni	hypothetical protein	0.0187	1	1
Onchocerca volvulus		0.0027	0.0889	1
Brugia malayi	AMP-binding enzyme family protein	0.0027	0.0889	0.2555
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0027	0.0889	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	7.0795 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	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: CHEMBL1883125

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 1554163