TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 486.385 | Formula: C21H20BrN5O2S
H donors: 2 H acceptors: 3 LogP: 3.26 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COCCn1c(SCC(=O)Nc2ccc(cc2)Br)nnc1c1c[nH]c2c1cccc2
InChi: 1S/C21H20BrN5O2S/c1-29-11-10-27-20(17-12-23-18-5-3-2-4-16(17)18)25-26-21(27)30-13-19(28)24-15-8-6-14(22)7-9-15/h2-9,12,23H,10-11,13H2,1H3,(H,24,28)
InChiKey: HDFHMPRLOIAOSK-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
Giardia lamblia	Histone acetyltransferase GCN5	0.0038	0.07	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0963	1
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1032	0.1148
Echinococcus multilocularis	survival motor neuron protein 1	0.0233	0.6846	0.6744
Echinococcus granulosus	caspase 3	0.0071	0.1742	0.1474
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0142	0.3969	0.3773
Schistosoma mansoni	caspase-3 (C14 family)	0.0097	0.2562	0.6002
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0047	0.0963	1
Trypanosoma brucei	metacaspase MCA2	0.0026	0.0314	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0592	0.0478
Echinococcus multilocularis	expressed conserved protein	0.0132	0.3661	0.3455
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0963	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0047	0.0963	1
Trypanosoma cruzi	metacaspase, putative	0.0026	0.0314	1
Echinococcus multilocularis	sentrin specific protease 7	0.0145	0.4059	0.3867
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0047	0.0963	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0613	0.0308
Echinococcus granulosus	caspase	0.0097	0.2562	0.2321
Brugia malayi	hypothetical protein	0.0025	0.0278	0.0406
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0963	0.1043
Plasmodium falciparum	metacaspase-like protein	0.0026	0.0314	0.0866
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0042	0.081	1
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0026	0.0314	0.0459
Echinococcus multilocularis	caspase 3	0.0071	0.1742	0.1474
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0026	0.0314	0.0688
Echinococcus multilocularis	caspase	0.0097	0.2562	0.2321
Plasmodium vivax	metacaspase 1, putative	0.0026	0.0314	0.0688
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0042	0.081	1
Echinococcus granulosus	expressed conserved protein	0.0132	0.3661	0.3455
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0592	0.0478
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0047	0.0963	1
Echinococcus granulosus	sentrin specific protease 7	0.0145	0.4059	0.3867
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0035	0.0592	0.139
Leishmania major	metacaspase, putative	0.0026	0.0314	0.0534
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0963	0.1017
Plasmodium falciparum	metacaspase 1	0.0026	0.0314	0.0866
Trypanosoma cruzi	metacaspase, putative	0.0026	0.0314	1
Brugia malayi	hypothetical protein	0.0035	0.0613	0.0895
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0963	0.5
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0097	0.2562	0.2321
Echinococcus multilocularis	tumor protein p63	0.0333	1	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0314	0.0056
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0963	0.1407
Entamoeba histolytica	Ulp1 protease family, C-terminal catalytic domain containing protein	0.0145	0.4059	1
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0042	0.081	1
Trypanosoma brucei	metacaspase 5, putative	0.0026	0.0314	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0592	0.0478
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0613	0.0797
Brugia malayi	Cell death protein 3 precursor	0.0026	0.0314	0.0459
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0963	0.1407
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0963	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0613	0.0797
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0138	0.3844	0.3644
Plasmodium vivax	acyl-CoA synthetase, putative	0.0035	0.0592	0.59
Plasmodium falciparum	acyl-CoA synthetase	0.0035	0.0592	0.743
Mycobacterium ulcerans	acyl-CoA synthetase	0.0047	0.0963	1
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0142	0.3969	0.9759
Schistosoma mansoni	survival motor neuron protein	0.0048	0.0994	0.1814
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0963	0.1043
Entamoeba histolytica	acyl-coA synthetase, putative	0.0047	0.0963	0.1017
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0314	0.0056
Plasmodium falciparum	histone acetyltransferase GCN5	0.0038	0.07	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0047	0.0963	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0963	1
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0042	0.081	1
Loa Loa (eye worm)	hypothetical protein	0.0233	0.6846	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0963	0.1043
Schistosoma mansoni	hypothetical protein	0.0048	0.0994	0.1814
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0592	0.0478
Echinococcus granulosus	survival motor neuron protein 1	0.0233	0.6846	0.6744
Loa Loa (eye worm)	acetyltransferase	0.0142	0.3969	0.562
Plasmodium vivax	hypothetical protein, conserved	0.0026	0.0314	0.0688
Trypanosoma cruzi	metacaspase 5, putative	0.0026	0.0314	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0047	0.0963	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0047	0.0963	1
Trypanosoma cruzi	metacaspase, putative	0.0026	0.0314	1
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0026	0.0314	0.0688
Mycobacterium ulcerans	hypothetical protein	0.0047	0.0963	1
Brugia malayi	AMP-binding enzyme family protein	0.0047	0.0963	0.1407
Trypanosoma brucei	metacaspase	0.0026	0.0314	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0047	0.0963	1
Schistosoma mansoni	caspase-7 (C14 family)	0.0097	0.2562	0.6002
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0047	0.0963	0.1017
Brugia malayi	hypothetical protein	0.0233	0.6846	1
Onchocerca volvulus		0.0049	0.1032	1
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0592	0.0478
Onchocerca volvulus		0.0048	0.0994	0.9469
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0026	0.0314	0.0688
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0048	0.0994	0.1451
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0042	0.081	1
Trypanosoma cruzi	metacaspase, putative	0.0026	0.0314	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0142	0.3969	0.5797
Trypanosoma brucei	Metacaspase-4	0.0026	0.0314	1
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0097	0.2562	0.2321
Schistosoma mansoni	cellular tumor antigen P53	0.0049	0.1032	0.1916
Trypanosoma cruzi	metacaspase 5, putative	0.0026	0.0314	1
Schistosoma mansoni	family C48 unassigned peptidase (C48 family)	0.0145	0.4059	1
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0035	0.0592	0.5
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0042	0.081	0.0512
Onchocerca volvulus		0.0047	0.0963	0.9044
Trypanosoma brucei	metacaspase MCA3	0.0026	0.0314	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0613	0.0308
Entamoeba histolytica	acetyltransferase, GNAT family	0.0038	0.07	0.0255

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 624267