TDR Targets

Basic information

Technical information

TDR Targets ID: 1445274
Name: T5551684
MW: 334.436 | Formula: C16H22N4O2S
H donors: 0 H acceptors: 3 LogP: 2.37 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(C1CCCCC1)C)CSc1nnc(n1C)c1ccco1
InChi: 1S/C16H22N4O2S/c1-19(12-7-4-3-5-8-12)14(21)11-23-16-18-17-15(20(16)2)13-9-6-10-22-13/h6,9-10,12H,3-5,7-8,11H2,1-2H3
InChiKey: IADQOXUFDBUAHC-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

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	Rap guanine nucleotide exchange factor (GEF) 3	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	Get druggable targets OG5_131726	All targets in OG5_131726
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Brugia malayi	N-terminal motif family protein	Get druggable targets OG5_131726	All targets in OG5_131726
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_131726	All targets in OG5_131726

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
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.0667	1
Mycobacterium ulcerans	lipase LipD	0.0043	0.0082	0.5
Loa Loa (eye worm)	hypothetical protein	0.0218	0.0518	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0082	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0082	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0082	0.158
Onchocerca volvulus		0.0043	0.0082	0.0082
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0082	0.5
Giardia lamblia	Telomerase catalytic subunit	0.1096	0.2712	0.5
Trichomonas vaginalis	esterase, putative	0.0043	0.0082	0.5
Trypanosoma brucei	telomerase reverse transcriptase	0.1096	0.2712	1
Plasmodium vivax	telomerase reverse transcriptase, putative	0.1096	0.2712	1
Toxoplasma gondii	RNA-directed DNA polymerase	0.1096	0.2712	1
Plasmodium falciparum	telomerase reverse transcriptase	0.1096	0.2712	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0082	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0082	1
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.1096	0.2712	1
Brugia malayi	Telomerase reverse transcriptase	0.2916	0.7261	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0218	0.0518	0.0518
Brugia malayi	beta-lactamase family protein	0.0043	0.0082	0.0113
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0082	0.5
Onchocerca volvulus		0.0043	0.0082	0.0082
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0082	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0082	0.0113
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0082	0.5
Leishmania major	telomerase reverse transcriptase, putative	0.1096	0.2712	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0082	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0082	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0082	0.158
Trypanosoma cruzi	telomerase reverse transcriptase, putative	0.1096	0.2712	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0082	0.0113
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0082	0.158
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0082	0.5
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0082	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.0082	0.0302
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0082	0.158
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0082	0.158
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0082	0.158
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0082	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0082	0.158
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0082	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0082	0.158
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0082	0.5
Onchocerca volvulus		0.0043	0.0082	0.0082
Brugia malayi	beta-lactamase	0.0043	0.0082	0.0113
Brugia malayi	N-terminal motif family protein	0.0218	0.0518	0.0713

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.1623 uM	PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.5481 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	= 10 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	18.526 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	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: CHEMBL1593471

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 1445274