TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.47 | Formula: C22H18N4OS
H donors: 0 H acceptors: 1 LogP: 4.68 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1n1/c(=N/C(=N)c2ccccn2)/scc1c1ccccc1
InChi: 1S/C22H18N4OS/c1-27-20-13-6-5-12-18(20)26-19(16-9-3-2-4-10-16)15-28-22(26)25-21(23)17-11-7-8-14-24-17/h2-15,23H,1H3/b23-21?,25-22-
InChiKey: SKDPNWNWSXQFGZ-RDUAFVIISA-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)	hypothetical protein	0.0023	0.0776	0.1139
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0776	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.1476	0.5
Brugia malayi	jmjC domain containing protein	0.0037	0.251	0.1879
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0059	0.5402	0.5286
Loa Loa (eye worm)	hypothetical protein	0.0038	0.266	0.3902
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0776	1
Schistosoma mansoni	hypothetical protein	0.0029	0.1476	0.1702
Entamoeba histolytica	acyl-coA synthetase, putative	0.0023	0.0776	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0776	1
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.7478	1
Schistosoma mansoni	bromodomain containing protein	0.0062	0.5862	0.7765
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	1	1
Brugia malayi	Bromodomain containing protein	0.0031	0.178	0.1088
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.251	0.2321
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0627	0.0527
Giardia lamblia	PHD finger protein 15	0.0029	0.1476	0.5
Echinococcus multilocularis	peregrin	0.0031	0.178	0.1574
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0776	0.1139
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0006	0.0009
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	1	1
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.1476	0.1262
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.5465	0.8016
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0776	0.5
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.2347	0.2155
Echinococcus granulosus	jumonji domain containing protein	0.004	0.2943	0.2766
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0776	1
Brugia malayi	Bromodomain containing protein	0.0038	0.2651	0.2033
Echinococcus granulosus	peregrin	0.0031	0.178	0.1574
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.1476	0.2165
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.1476	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.251	0.3681
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0776	0.5
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0776	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.4153	0.6091
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0776	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0006	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0006	0.0009
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.251	0.3131
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0776	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.1476	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0006	0.0009
Loa Loa (eye worm)	hypothetical protein	0.0042	0.321	0.4709
Brugia malayi	PHD-finger family protein	0.0029	0.1476	0.0759
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0776	1
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0381	0.0559
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0627	0.0391
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0776	0.5
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.1476	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0006	0.0009
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.1476	0.1262
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0006	0.0009
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.2347	0.2155
Brugia malayi	Bromodomain containing protein	0.0074	0.7367	0.7146
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.251	0.3131
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0776	0.5
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0059	0.5402	0.5286
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.2943	0.2766
Onchocerca volvulus	Alhambra homolog	0.0029	0.1476	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0776	0.5
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0776	0.1139
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.1476	0.1702
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0776	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.2264	0.207
Loa Loa (eye worm)	hypothetical protein	0.004	0.2965	0.4348
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0023	0.0776	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0776	1
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0627	0.0391
Brugia malayi	PHD-finger family protein	0.0024	0.0931	0.0168
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0776	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.6818	1
Schistosoma mansoni	hypothetical protein	0.002	0.0381	0.0188
Loa Loa (eye worm)	hypothetical protein	0.0029	0.1476	0.2165

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)		Analgesic activity against acetic acid-induced writhes in mouse at 50 mg/kg, po administered 30 mins before acetic acid challenge measured for 60 mins	ChEMBL.	18701196

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: CHEMBL514804

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1013403