TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 728.726 | Formula: C29H33N6NaO11S2
H donors: 3 H acceptors: 12 LogP: -2.84 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: NC(c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.COC(=O)c1nnn(c1)C[C@@]1(C)[C@H](C(=O)[O-])C2C(S1(=O)=O)CC2=O.[Na+]
InChi: 1S/C16H19N3O4S.C13H15N3O7S.Na/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8;1-13(5-16-4-6(14-15-16)12(20)23-2)10(11(18)19)9-7(17)3-8(9)24(13,21)22;/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23);4,8-10H,3,5H2,1-2H3,(H,18,19);/q;;+1/p-1/t9?,10-,11+,14-;8?,9?,10-,13-;/m10./s1
InChiKey: ZCRGMEBGFMTWSZ-DXEXUDIMSA-M

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
Echinococcus multilocularis	suppression of tumorigenicity 18 protein	0.0055	0.1449	0.23
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Echinococcus granulosus	jun protein	0.0095	0.2906	0.4614
Echinococcus granulosus	endonuclease exonuclease phosphatase	0.0189	0.6299	1
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0074	0.215	0.3414
Schistosoma mansoni	RAR-like nuclear receptor	0.0024	0.0338	0.0338
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0338	0.1162
Echinococcus granulosus	nuclear factor of activated T cells 5	0.0074	0.215	0.3414
Echinococcus granulosus	geminin	0.0171	0.5627	0.8933
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0024	0.0338	0.1201
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0024	0.0338	0.0338
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0024	0.0338	0.0338
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0024	0.0338	0.0536
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0024	0.0338	0.1201
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0024	0.0338	0.0338
Brugia malayi	C2-HC type zinc finger protein C.e-MyT1	0.0055	0.1449	0.4985
Onchocerca volvulus	Polycomb protein Sfmbt homolog	0.0048	0.1209	0.5572
Schistosoma mansoni	hypothetical protein	0.0077	0.2264	0.2264
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Brugia malayi	Uncoordinated protein 44	0.0014	0.000000030247	0.00000010407
Echinococcus granulosus	FTZ F1 alpha	0.0024	0.0338	0.0536
Brugia malayi	mbt repeat family protein	0.0048	0.1209	0.416
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0024	0.0338	0.0536
Echinococcus multilocularis	FTZ F1 alpha	0.0024	0.0338	0.0536
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0095	0.2906	0.4614
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0024	0.0338	0.1201
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0024	0.0338	0.0536
Echinococcus multilocularis	Ankyrin	0.0015	0.0004	0.0007
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0338	0.0536
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0024	0.0338	0.1162
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0024	0.0338	0.1162
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0024	0.0338	0.1201
Echinococcus multilocularis	geminin	0.0171	0.5627	0.8933
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0015	0.0004	0.0004
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0338	0.1162
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0024	0.0338	0.0536
Brugia malayi	Steroid receptor seven-up type 2	0.0024	0.0338	0.1162
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0024	0.0338	0.1201
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0024	0.0338	0.1557
Schistosoma mansoni	hypothetical protein	0.0171	0.5627	0.5627
Brugia malayi	hypothetical protein	0.0075	0.217	0.7467
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0095	0.2906	0.4614
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0024	0.0338	0.1201
Brugia malayi	steroid hormone receptor	0.0024	0.0338	0.1162
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0024	0.0338	0.0338
Echinococcus multilocularis	jun protein	0.0095	0.2906	0.4614
Schistosoma mansoni	scm-relatedprotein containing 4 mbt domains (sfmbt)	0.0048	0.1209	0.1209
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0014	0.000000030247	0.00000004802
Onchocerca volvulus		0.0024	0.0338	0.1557
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0004	0.0016
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0024	0.0338	0.1162
Onchocerca volvulus	Bile acid receptor homolog	0.0024	0.0338	0.1557
Brugia malayi	bZIP transcription factor family protein	0.0095	0.2906	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0024	0.0338	0.0536
Echinococcus granulosus	histone acetyltransferase MYST2	0.0055	0.1449	0.23
Loa Loa (eye worm)	hypothetical protein	0.0092	0.2812	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0024	0.0338	0.0338
Brugia malayi	ecdysteroid receptor	0.0024	0.0338	0.1162
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.1209	0.1209
Echinococcus granulosus	Ankyrin	0.0015	0.0004	0.0007
Echinococcus multilocularis	polycomb protein SCMH1	0.0048	0.1209	0.192
Brugia malayi	Death domain containing protein	0.0014	0.000000030247	0.00000010407
Loa Loa (eye worm)	hypothetical protein	0.0055	0.1449	0.5151
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0024	0.0338	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Schistosoma mansoni	ankyrin 23/unc44	0.0014	0.000000030247	0.000000030247
Schistosoma mansoni	coup transcription factor	0.0024	0.0338	0.0338
Echinococcus multilocularis	SAM and MBT domain containing protein	0.0048	0.1209	0.192
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0024	0.0338	0.0338
Echinococcus multilocularis	endonuclease exonuclease phosphatase	0.0189	0.6299	1
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0014	0.000000030247	0.00000004802
Echinococcus multilocularis	histone acetyltransferase MYST2	0.0055	0.1449	0.23
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0024	0.0338	0.0536
Brugia malayi	nuclear receptor NHR-88	0.0024	0.0338	0.1162
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0024	0.0338	0.1162
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0024	0.0338	0.1162
Loa Loa (eye worm)	steroid hormone receptor	0.0024	0.0338	0.1201
Loa Loa (eye worm)	MBCTL1	0.0055	0.1449	0.5151
Echinococcus granulosus	suppression of tumorigenicity 18 protein	0.0055	0.1449	0.23
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0024	0.0338	0.0338
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0338	0.1162
Schistosoma mansoni	myelin transcription factor 1 myt1	0.0055	0.1449	0.1449
Echinococcus granulosus	ecdysone induced protein 78C	0.0024	0.0338	0.0536
Brugia malayi	Nuclear hormone receptor-like 1	0.0024	0.0338	0.1162
Onchocerca volvulus		0.0075	0.217	1
Schistosoma mansoni	hypothetical protein	0.0171	0.5627	0.5627
Onchocerca volvulus	Protein ultraspiracle homolog	0.0024	0.0338	0.1557
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0024	0.0338	0.0536
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0338	0.0338
Schistosoma mansoni	retinoic acid receptor RXR	0.0024	0.0338	0.0338
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0024	0.0338	0.0536
Schistosoma mansoni	jun-related protein	0.0077	0.2264	0.2264
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0024	0.0338	0.1162
Brugia malayi	mbt repeat family protein	0.0048	0.1209	0.416
Schistosoma mansoni	thyroid hormone receptor	0.0024	0.0338	0.0338
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0338	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Onchocerca volvulus		0.0048	0.1209	0.5572
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0024	0.0338	0.1162
Brugia malayi	photoreceptor-specific nuclear receptor	0.0024	0.0338	0.1162
Echinococcus multilocularis	ecdysone induced protein 78C	0.0024	0.0338	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0048	0.1209	0.4299
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0024	0.0338	0.1162
Schistosoma mansoni	sex comb on midleg homolog	0.0048	0.1209	0.1209
Loa Loa (eye worm)	mbt repeat family protein	0.0048	0.1209	0.4299
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0024	0.0338	0.0536
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0024	0.0338	0.1201
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0024	0.0338	0.1162
Echinococcus granulosus	SAM and MBT domain containing protein	0.0048	0.1209	0.192
Brugia malayi	nuclear hormone receptor	0.0024	0.0338	0.1162
Brugia malayi	Protein kinase domain containing protein	0.0014	0.000000030247	0.00000010407
Echinococcus granulosus	polycomb protein SCMH1	0.0048	0.1209	0.192
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0024	0.0338	0.0536
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0338	0.1201
Schistosoma mansoni	nuclear hormone receptor	0.0024	0.0338	0.0338
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0024	0.0338	0.0536
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0024	0.0338	0.1162

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 0.2 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, S. aureus (S-54K) was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 0.2 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, S. aureus (ATCC90124) was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 0.39 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, Proteus vulgaris (IID OX-19)was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 0.78 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, Proteus mirabilis (121K) was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 3.13 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, E. coli (TH-13) was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 3.13 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, E. coli (TH-397) was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 3.13 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, E. coli (TH-13) was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 3.13 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, E. coli (TH-397) was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137
MIC (functional)	= 12.5 ug ml-1	Growth inhibition against Beta lactamase producing bacteria, Serratia marcescens was determined for the compound in the combination with Ampicillin	ChEMBL.	3039137

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: CHEMBL36389

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 48180