TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.538 | Formula: C21H20N4O4S2
H donors: 1 H acceptors: 5 LogP: 3.08 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])Sc1nc2c(s1)ccc(c2)C[n+]1ccn(c1)C)O
InChi: 1S/C21H20N4O4S2/c1-11(26)17-14-8-16(18(20(28)29)25(14)19(17)27)31-21-22-13-7-12(3-4-15(13)30-21)9-24-6-5-23(2)10-24/h3-7,10-11,14,17,26H,8-9H2,1-2H3/t11-,14-,17-/m1/s1
InChiKey: CESNVPLHUBZICM-JDSLSITLSA-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

Species	Target name	Source	Bibliographic reference
Staphylococcus aureus	Penicillin-binding protein 2a	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	Get druggable targets OG5_133524	All targets in OG5_133524
Mycobacterium leprae	Probable penicillin-binding protein PbpA	Get druggable targets OG5_133524	All targets in OG5_133524
Chlamydia trachomatis	transglycolase/transpeptidase	Get druggable targets OG5_133524	All targets in OG5_133524
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	Get druggable targets OG5_133524	All targets in OG5_133524
Treponema pallidum	penicillin-binding protein (pbp-1)	Get druggable targets OG5_133524	All targets in OG5_133524
Mycobacterium ulcerans	penicillin-binding protein PbpA	Get druggable targets OG5_133524	All targets in OG5_133524

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
Onchocerca volvulus		0.017	0.4006	1
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0173	0.035
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0044	0.0337	0.0429
Onchocerca volvulus		0.017	0.4006	1
Brugia malayi	GCC2 and GCC3 family protein	0.0202	0.4942	1
Treponema pallidum	NADH oxidase	0.0044	0.0337	0.0022
Plasmodium vivax	glutathione reductase, putative	0.0126	0.2739	0.6694
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0126	0.2739	0.6836
Onchocerca volvulus		0.017	0.4006	1
Plasmodium falciparum	apical sushi protein	0.017	0.4006	1
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0376	1	1
Echinococcus multilocularis	C type lectin domian containing protein	0.017	0.4006	1
Brugia malayi	hypothetical protein	0.017	0.4006	0.8106
Brugia malayi	Doublecortin family protein	0.0038	0.0173	0.035
Echinococcus granulosus	Polycystic kidney disease protein	0.0038	0.0173	0.0432
Loa Loa (eye worm)	hypothetical protein	0.0202	0.4942	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0044	0.0337	0.0429
Loa Loa (eye worm)	pregnancy-associated plasma protein-E	0.017	0.4006	0.8106
Mycobacterium tuberculosis	Probable penicillin-binding protein PbpA	0.0251	0.6369	0.6348
Plasmodium falciparum	thioredoxin reductase	0.0126	0.2739	0.6694
Onchocerca volvulus		0.017	0.4006	1
Brugia malayi	Sushi domain	0.017	0.4006	0.8106
Loa Loa (eye worm)	thioredoxin reductase	0.0126	0.2739	0.5541
Schistosoma mansoni	c4b-binding protein beta chain	0.017	0.4006	1
Onchocerca volvulus		0.017	0.4006	1
Schistosoma mansoni	lipoxygenase	0.0099	0.1937	0.4836
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0044	0.0337	0.0429
Plasmodium falciparum	glutathione reductase	0.0126	0.2739	0.6694
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0044	0.0337	0.0022
Onchocerca volvulus		0.017	0.4006	1
Loa Loa (eye worm)	hypothetical protein	0.017	0.4006	0.8106
Plasmodium falciparum	glutathione reductase	0.0044	0.0337	0.0429
Schistosoma mansoni	rab6-interacting	0.0038	0.0173	0.0432
Brugia malayi	pregnancy-associated plasma protein-A	0.017	0.4006	0.8106
Toxoplasma gondii	NADPH-glutathione reductase	0.0044	0.0337	0.0842
Brugia malayi	hypothetical protein	0.017	0.4006	0.8106
Schistosoma mansoni	loxhd1	0.0038	0.0173	0.0432
Toxoplasma gondii	rhoptry neck protein RON9	0.017	0.4006	1
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0251	0.6369	0.6348
Mycobacterium leprae	Probable penicillin-binding protein PbpA	0.0251	0.6369	0.6348
Plasmodium falciparum	thioredoxin reductase	0.0044	0.0337	0.0429
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0371	0.985	1
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0044	0.0337	0.0022
Echinococcus granulosus	RUN	0.0038	0.0173	0.0432
Echinococcus multilocularis	Polycystic kidney disease protein	0.0038	0.0173	0.0432
Schistosoma mansoni	lipoxygenase	0.0168	0.3933	0.9819
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0044	0.0337	0.0842
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0371	0.985	1
Onchocerca volvulus		0.0038	0.0173	0.0432
Onchocerca volvulus		0.0038	0.0173	0.0432
Toxoplasma gondii	rhoptry neck protein RON1	0.017	0.4006	1
Giardia lamblia	DNA repair protein RAD52	0.0337	0.8841	1
Schistosoma mansoni	hypothetical protein	0.005	0.0518	0.1294
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0173	0.0432
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0168	0.3933	0.9819
Onchocerca volvulus		0.017	0.4006	1
Schistosoma mansoni	rab6-interacting	0.0038	0.0173	0.0432
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0044	0.0337	0.0381
Echinococcus granulosus	c4b binding protein beta chain	0.017	0.4006	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0044	0.0337	0.0842
Loa Loa (eye worm)	hypothetical protein	0.017	0.4006	0.8106
Echinococcus multilocularis	c4b binding protein beta chain	0.017	0.4006	1
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0337	0.8841	1
Trichomonas vaginalis	glutathione reductase, putative	0.0044	0.0337	1
Mycobacterium ulcerans	penicillin-binding membrane protein PbpB	0.0168	0.3948	0.3809
Echinococcus multilocularis	RUN	0.0038	0.0173	0.0432
Loa Loa (eye worm)	glutathione reductase	0.0126	0.2739	0.5541
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0376	1	1
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0044	0.0337	0.0682
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0044	0.0337	0.0022
Loa Loa (eye worm)	doublecortin family protein	0.0038	0.0173	0.035
Loa Loa (eye worm)	hypothetical protein	0.017	0.4006	0.8106
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0168	0.3933	0.9819
Brugia malayi	hypothetical protein	0.017	0.4006	0.8106
Plasmodium vivax	thioredoxin reductase, putative	0.0126	0.2739	0.6694
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0173	0.0432
Schistosoma mansoni	polycystin 1-related	0.0038	0.0173	0.0432
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0044	0.0337	0.0022
Trypanosoma cruzi	trypanothione reductase, putative	0.0126	0.2739	1
Toxoplasma gondii	thioredoxin reductase	0.0126	0.2739	0.6836
Trichomonas vaginalis	mercuric reductase, putative	0.0044	0.0337	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0044	0.0337	0.0022
Onchocerca volvulus		0.017	0.4006	1
Brugia malayi	hypothetical protein	0.017	0.4006	0.8106
Schistosoma mansoni	hypothetical protein	0.0038	0.0173	0.0432
Brugia malayi	hypothetical protein	0.0038	0.0173	0.035
Loa Loa (eye worm)	hypothetical protein	0.017	0.4006	0.8106
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0044	0.0337	0.0022
Loa Loa (eye worm)	hypothetical protein	0.017	0.4006	0.8106
Mycobacterium tuberculosis	Probable oxidoreductase	0.0044	0.0337	0.0022
Trypanosoma brucei	trypanothione reductase	0.0126	0.2739	1
Treponema pallidum	penicillin-binding protein (pbp-3)	0.0168	0.3948	0.375
Brugia malayi	hypothetical protein	0.0038	0.0173	0.035
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0126	0.2739	0.2541
Brugia malayi	glutathione reductase	0.0126	0.2739	0.5541
Loa Loa (eye worm)	hypothetical protein	0.017	0.4006	0.8106
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0044	0.0337	0.0429
Echinococcus granulosus	lipoxygenase domain containing protein	0.0038	0.0173	0.0432
Loa Loa (eye worm)	hypothetical protein	0.017	0.4006	0.8106
Echinococcus granulosus	thioredoxin glutathione reductase	0.0126	0.2739	0.6836
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0371	0.985	1
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0044	0.0337	0.0022
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0044	0.0337	0.0022
Brugia malayi	hypothetical protein	0.017	0.4006	0.8106
Loa Loa (eye worm)	hypothetical protein	0.0038	0.0173	0.035
Leishmania major	trypanothione reductase	0.0126	0.2739	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0038	0.0173	0.0432
Brugia malayi	hypothetical protein	0.017	0.4006	0.8106
Onchocerca volvulus		0.017	0.4006	1
Onchocerca volvulus		0.017	0.4006	1
Brugia malayi	Thioredoxin reductase	0.0126	0.2739	0.5541
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0044	0.0337	0.0842
Brugia malayi	hypothetical protein	0.017	0.4006	0.8106
Plasmodium vivax	apical sushi protein, putative	0.017	0.4006	1
Echinococcus granulosus	C type lectin domian containing protein	0.017	0.4006	1
Loa Loa (eye worm)	hypothetical protein	0.0189	0.4561	0.9228
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0044	0.0337	0.0842

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.4 ug ml-1	Binding affinity towards Penicillin-binding protein 2a from homogeneous MRSA COL strain using [3H]-radioligand	ChEMBL.	No reference
IC50 (binding)	= 0.4 ug ml-1	Binding affinity towards Penicillin-binding protein 2a from homogeneous MRSA COL strain using [3H]-radioligand	ChEMBL.	No reference
MIC (functional)	= 0.02 ug ml-1	Inhibitory activity against methicillin-sensitive staphylococcus aureus(MSSA) evaluated manually	ChEMBL.	No reference
MIC (functional)	= 0.03 ug ml-1	Inhibitory activity against methicillin-sensitive staphylococcus aureus(MSSA) evaluated by computational method	ChEMBL.	No reference
MIC (functional)	= 0.8 ug ml-1	Inhibitory activity against methicillin-resistant coagulase negative staphylococci (MRCNS) evaluated by computational method	ChEMBL.	No reference
MIC (functional)	= 1 ug ml-1	Inhibitory activity against methicillin-resistant staphylococcus aureus(MRSA) evaluated by computational method	ChEMBL.	No reference
MIC (functional)	= 1 ug ml-1	Inhibitory activity against enterococcus evaluated manually	ChEMBL.	No reference
MIC (functional)	= 1.2 ug ml-1	Inhibitory activity against enterococcus evaluated by computational method	ChEMBL.	No reference
MIC (functional)	= 2 ug ml-1	Inhibitory activity against methicillin-resistant staphylococcus aureus(MRSA) evaluated manually	ChEMBL.	No reference
MIC (functional)	= 3.4 ug ml-1	The gram-negative activity is derived from eleven strains selected from seven enteric genera	ChEMBL.	No reference
MIC (functional)	= 4 ug ml-1	Inhibitory activity against methicillin-resistant coagulase negative staphylococci (MRCNS) evaluated manually	ChEMBL.	No reference
MIC (functional)	= 5.2 ug ml-1	Inhibitory activity against gram negative bacteria evaluated manually	ChEMBL.	No reference
Susceptibility (binding)	= 0.2	Compound was evaluated for susceptibility to DHP-I (swine kidney enzyme)	ChEMBL.	No reference

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: CHEMBL34381

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 44074