TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 388.866 | Formula: C16H21ClN2O5S
H donors: 1 H acceptors: 3 LogP: 1.01 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1cc(ccc1Cl)S(=O)(=O)N1CCOCC1)NCC1CCCO1
InChi: 1S/C16H21ClN2O5S/c17-15-4-3-13(25(21,22)19-5-8-23-9-6-19)10-14(15)16(20)18-11-12-2-1-7-24-12/h3-4,10,12H,1-2,5-9,11H2,(H,18,20)
InChiKey: CPMBOCYXYGKFOF-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Schistosoma mansoni	voltage-gated potassium channel	0.0085	0.0634	0.0634
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0192	0.3033	0.2775
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0192	0.3033	0.2775
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0503	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0503	1	1
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0503	1	1
Loa Loa (eye worm)	flavodoxin family protein	0.0192	0.3033	0.3033
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0192	0.3033	0.3033
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0078	0.0473	0.0473
Treponema pallidum	flavodoxin	0.0192	0.3033	1
Trypanosoma cruzi	p450 reductase, putative	0.0503	1	1
Schistosoma mansoni	cytochrome P450 reductase	0.0503	1	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0503	1	1
Leishmania major	cytochrome P450 reductase, putative	0.0446	0.8717	0.8717
Plasmodium falciparum	nitric oxide synthase, putative	0.0503	1	1
Loa Loa (eye worm)	hypothetical protein	0.0068	0.0241	0.0241
Chlamydia trachomatis	sulfite reductase	0.0311	0.5684	1
Giardia lamblia	Hypothetical protein	0.0446	0.8717	1
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0078	0.0473	0.0473
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0503	1	1
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0503	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0192	0.3033	0.2775
Plasmodium vivax	hypothetical protein, conserved	0.0192	0.3033	0.3033
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0503	1	1
Loa Loa (eye worm)	hypothetical protein	0.0503	1	1
Trichomonas vaginalis	NADPH cytochrome P450, putative	0.0192	0.3033	0.2775
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0503	1	1
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0311	0.5684	0.5684
Giardia lamblia	Nitric oxide synthase, inducible	0.0446	0.8717	1
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0253	0.4402	0.4402
Entamoeba histolytica	type A flavoprotein, putative	0.0192	0.3033	0.5
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0503	1	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.0192	0.3033	0.3033
Trichomonas vaginalis	sulfite reductase, putative	0.0503	1	1
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.0192	0.3033	0.3033
Mycobacterium tuberculosis	Probable oxidoreductase	0.0057	0	0.5
Onchocerca volvulus		0.0057	0	0.5
Leishmania major	p450 reductase, putative	0.0503	1	1
Entamoeba histolytica	type A flavoprotein, putative	0.0192	0.3033	0.5
Echinococcus multilocularis	methionine synthase reductase	0.0311	0.5684	0.5684
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0503	1	1
Mycobacterium tuberculosis	Probable monooxygenase	0.0057	0	0.5
Schistosoma mansoni	diflavin oxidoreductase	0.025	0.4316	0.4316
Leishmania major	hypothetical protein, conserved	0.0192	0.3033	0.3033
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0057	0	0.5
Mycobacterium tuberculosis	Possible oxygenase	0.0057	0	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.0192	0.3033	0.5
Toxoplasma gondii	flavodoxin domain-containing protein	0.025	0.4316	1
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0311	0.5684	0.5684
Plasmodium vivax	flavodoxin domain containing protein	0.0446	0.8717	0.8717
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0503	1	1
Brugia malayi	FAD binding domain containing protein	0.0503	1	1
Schistosoma mansoni	voltage-gated potassium channel	0.0085	0.0634	0.0634
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0503	1	1
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0503	1	1
Brugia malayi	FAD binding domain containing protein	0.0311	0.5684	0.5684
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.0192	0.3033	0.3033
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0078	0.0473	0.0473
Toxoplasma gondii	flavodoxin domain-containing protein	0.025	0.4316	1
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0192	0.3033	0.3033
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0446	0.8717	0.867
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0503	1	1
Brugia malayi	flavodoxin family protein	0.0192	0.3033	0.3033
Entamoeba histolytica	type A flavoprotein, putative	0.0192	0.3033	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0078	0.0473	0.0473
Entamoeba histolytica	type A flavoprotein, putative	0.0192	0.3033	0.5
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.0192	0.3033	0.3033
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0503	1	1
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0057	0	0.5
Echinococcus granulosus	methionine synthase reductase	0.0311	0.5684	0.5684

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	11.6891 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	112.2018 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1890980

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 1537512