TDR Targets

Basic information

Technical information

TDR Targets ID: 1455563
Name: T5256430
MW: 476.569 | Formula: C21H24N4O5S2
H donors: 0 H acceptors: 5 LogP: 2.43 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1n1c(SCC(=O)C)nnc1c1cccc(c1)S(=O)(=O)N(C)C)OC
InChi: 1S/C21H24N4O5S2/c1-14(26)13-31-21-23-22-20(15-7-6-8-17(11-15)32(27,28)24(2)3)25(21)18-12-16(29-4)9-10-19(18)30-5/h6-12H,13H2,1-5H3
InChiKey: NLUPJKZNOONQTH-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

MLS000097794
SMR000063980

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948

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	tar DNA-binding protein	0.0128	0.337	0.933
Brugia malayi	latrophilin 2 splice variant baaae	0.0136	0.359	0.359
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0885	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.337	0.933
Brugia malayi	MH1 domain containing protein	0.0024	0.0316	0.0316
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0885	0.1862
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0885	0.5
Brugia malayi	N-terminal motif family protein	0.0177	0.4802	0.4802
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.7765	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0885	0.5
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0885	0.5
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0885	0.0885
Brugia malayi	Latrophilin receptor protein 2	0.0063	0.1451	0.1451
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0885	1
Brugia malayi	RNA binding protein	0.0128	0.337	0.337
Brugia malayi	RNA recognition motif domain containing protein	0.0128	0.337	0.337
Brugia malayi	Smad1	0.0024	0.0316	0.0316
Schistosoma mansoni	hypothetical protein	0.0063	0.1451	0.3467
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0198	0.5432	0.5432
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0128	0.337	0.337
Loa Loa (eye worm)	hypothetical protein	0.0136	0.359	0.359
Leishmania major	hypothetical protein, conserved	0.0043	0.0885	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0063	0.1451	0.3715
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0885	1
Schistosoma mansoni	hypothetical protein	0.0063	0.1451	0.3467
Loa Loa (eye worm)	MH1 domain-containing protein	0.0024	0.0316	0.0316
Toxoplasma gondii	ABC1 family protein	0.0043	0.0885	1
Loa Loa (eye worm)	Smad1	0.0024	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0885	0.0885
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0885	0.1738
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.337	0.933
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0885	1
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0885	1
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1451	0.1451
Brugia malayi	hypothetical protein	0.0025	0.0334	0.0334
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.337	0.933
Echinococcus multilocularis	GPCR, family 2	0.0063	0.1451	0.3715
Schistosoma mansoni	hypothetical protein	0.0136	0.359	1
Echinococcus multilocularis	tar DNA binding protein	0.0128	0.337	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0885	0.0885
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0198	0.5432	0.5432
Brugia malayi	beta-lactamase family protein	0.0043	0.0885	0.0885
Loa Loa (eye worm)	RNA binding protein	0.0128	0.337	0.337
Loa Loa (eye worm)	TAR-binding protein	0.0128	0.337	0.337
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0885	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.0885	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0885	0.0885
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0885	0.0885
Brugia malayi	MH2 domain containing protein	0.0024	0.0316	0.0316
Loa Loa (eye worm)	hypothetical protein	0.0198	0.5432	0.5432
Echinococcus granulosus	tar DNA binding protein	0.0128	0.337	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0885	0.1738
Loa Loa (eye worm)	transcription factor SMAD2	0.0354	1	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0063	0.1451	0.3715
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0334	0.5
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0885	0.5
Schistosoma mansoni	hypothetical protein	0.0063	0.1451	0.3467
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0063	0.1451	0.1451
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0885	0.0885
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.337	0.933
Brugia malayi	beta-lactamase	0.0043	0.0885	0.0885
Brugia malayi	MH2 domain containing protein	0.0024	0.0316	0.0316
Loa Loa (eye worm)	MH2 domain-containing protein	0.0354	1	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0025	0.0334	0.5
Brugia malayi	TAR-binding protein	0.0128	0.337	0.337
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0063	0.1451	0.3715
Schistosoma mansoni	hypothetical protein	0.0063	0.1451	0.3467
Brugia malayi	MH1 domain containing protein	0.0024	0.0316	0.0316
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0885	0.5
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0885	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0063	0.1451	0.3715
Loa Loa (eye worm)	hypothetical protein	0.0177	0.4802	0.4802
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0885	0.1862
Trichomonas vaginalis	esterase, putative	0.0043	0.0885	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0885	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0885	0.0885
Echinococcus granulosus	GPCR family 2	0.0063	0.1451	0.3715
Brugia malayi	beta-lactamase family protein	0.0043	0.0885	0.0885
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0885	0.5
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0885	0.0885
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0885	0.5
Brugia malayi	hypothetical protein	0.0016	0.0077	0.0077
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0334	0.0334
Loa Loa (eye worm)	MH2 domain-containing protein	0.0024	0.0316	0.0316
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0063	0.1451	0.1451
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0177	0.4802	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0885	0.0885
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0198	0.5432	0.5432

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.31 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)	= 11.2202 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)	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)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	100 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
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: CHEMBL1608888

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 1455563