TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 611.102 | Formula: C24H23ClN12O2S2
H donors: 5 H acceptors: 6 LogP: 4.14 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: NC(=S)NNc1nc(Nc2ccc(cc2)[N+](=O)[O-])nc(n1)N1CCN(CC1)C(=S)Nc1ccnc2c1ccc(c2)Cl
InChi: 1S/C24H23ClN12O2S2/c25-14-1-6-17-18(7-8-27-19(17)13-14)29-24(41)36-11-9-35(10-12-36)23-31-21(30-22(32-23)34-33-20(26)40)28-15-2-4-16(5-3-15)37(38)39/h1-8,13H,9-12H2,(H3,26,33,40)(H,27,29,41)(H2,28,30,31,32,34)
InChiKey: RSHGAEAVXNXULX-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
Toxoplasma gondii	ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein	0.0099	0.1299	1
Echinococcus multilocularis	tumor protein p63	0.0667	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0139
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0139	0.0395
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0139	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0736	0.2088
Onchocerca volvulus		0.0098	0.1278	1
Schistosoma mansoni	lamin	0.0027	0.0189	0.0477
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0139
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0022	0.0061
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0539	0.1528
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0139	1
Brugia malayi	TAR-binding protein	0.0062	0.0736	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0022	0.0061
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0139	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0135	0.1846	0.1828
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0244	0.3526	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0324	0.0864
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0324	0.0303
Leishmania major	pyruvate dehydrogenase (lipoamide) kinase, putative	0.0085	0.1091	0.281
Schistosoma mansoni	cellular tumor antigen P53	0.0098	0.1278	0.3585
Echinococcus multilocularis	musashi	0.0027	0.0189	0.0167
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0139	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0324	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0181	0.0514
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0736	0.2039
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0139	0.0395
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0027	0.0189	0.0535
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0736	0.2039
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0139	0.0395
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0736	0.0716
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0736	0.2088
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0139
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0139	1
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.1846	0.5205
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0736	0.2088
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0022	0.0061
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0049	0.139
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0139	1
Echinococcus granulosus	lamin dm0	0.0027	0.0189	0.0167
Entamoeba histolytica	hypothetical protein	0.0035	0.0324	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0299	0.0849
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0139	0.0395
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0324	0.0864
Schistosoma mansoni	intermediate filament proteins	0.0027	0.0189	0.0477
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0139	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0539	0.1528
Brugia malayi	RNA binding protein	0.0062	0.0736	0.2088
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.1692	0.1674
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0244	0.3526	0.3512
Echinococcus granulosus	lamin	0.0027	0.0189	0.0167
Loa Loa (eye worm)	hypothetical protein	0.0098	0.1278	0.3624
Echinococcus granulosus	intermediate filament protein	0.0027	0.0189	0.0167
Echinococcus multilocularis	Pyruvate dehydrogenase (lipoamide) kinase	0.0244	0.3526	0.3512
Schistosoma mansoni	pyruvate dehydrogenase	0.0244	0.3526	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0049	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.1692	0.1674
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0049	0.5
Schistosoma mansoni	pyruvate dehydrogenase	0.0231	0.3318	0.9406
Brugia malayi	hypothetical protein	0.0035	0.0324	0.092
Onchocerca volvulus		0.0027	0.0189	0.0433
Echinococcus multilocularis	lamin dm0	0.0027	0.0189	0.0167
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0139	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0139	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0299	0.0849
Echinococcus granulosus	Pyruvate dehydrogenase lipoamide kinase	0.0244	0.3526	0.3512
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0049	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0539	0.1528
Brugia malayi	Intermediate filament tail domain containing protein	0.0027	0.0189	0.0535
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0736	0.2039
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0539	0.1528
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0139
Schistosoma mansoni	thyroid hormone receptor	0.0135	0.1846	0.5205
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0049	0.0139
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0736	0.2039
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0189	0.0535
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0022	0.0061
Schistosoma mansoni	hypothetical protein	0.0034	0.0299	0.0793
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0244	0.3526	1
Loa Loa (eye worm)	intermediate filament protein	0.0027	0.0189	0.0535
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0139	0.0395
Schistosoma mansoni	lamin	0.0027	0.0189	0.0477
Onchocerca volvulus		0.0027	0.0189	0.0433
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0139	1
Entamoeba histolytica	hypothetical protein	0.0035	0.0324	1
Loa Loa (eye worm)	hypothetical protein	0.0244	0.3526	1
Schistosoma mansoni	hypothetical protein	0.0125	0.1692	0.4768
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0736	0.0716
Brugia malayi	intermediate filament protein	0.0027	0.0189	0.0535
Schistosoma mansoni	pyruvate dehydrogenase	0.0231	0.3318	0.9406
Brugia malayi	AMP-binding enzyme family protein	0.0023	0.0139	0.0395
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0139	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0736	0.2039
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0736	0.2088
Brugia malayi	kinase, mitochondrial precursor	0.0244	0.3526	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0324	0.0303
Entamoeba histolytica	hypothetical protein	0.0035	0.0324	1
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0139	1
Echinococcus multilocularis	lamin	0.0027	0.0189	0.0167
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0244	0.3526	1

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC (functional)	= 6.25 ug ml-1	Antibacterial activity against Escherichia coli NCIM 2065 assessed as growth inhibition after 24 hr by NCCLS broth dilution method	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: CHEMBL2296860

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1791878