TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 479.481 | Formula: C22H22N3NaO6S
H donors: 1 H acceptors: 6 LogP: 2 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)[O-])CN1c2cccc3c2c(N(S1(=O)=O)C)ccc3)O.[Na+]
InChi: 1S/C22H23N3O6S.Na/c1-11-14(20(22(28)29)25-19(11)17(12(2)26)21(25)27)10-24-16-9-5-7-13-6-4-8-15(18(13)16)23(3)32(24,30)31;/h4-9,11-12,17,19,26H,10H2,1-3H3,(H,28,29);/q;+1/p-1/t11-,12+,17+,19+;/m0./s1
InChiKey: PDNKMLKZYGMYKW-JBKDRMQASA-M

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	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium ulcerans	penicillin-binding protein PbpA	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
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	Get druggable targets OG5_133524	All targets in OG5_133524
Chlamydia trachomatis	transglycolase/transpeptidase	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
Mycobacterium tuberculosis	Probable 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
Brugia malayi	Cation transporter family protein	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0268	0.4798	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0268	0.4798	0.5
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0268	0.4798	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0268	0.4798	0.5
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Brugia malayi	Cation transporter family protein	0.0268	0.4798	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0268	0.4798	0.5
Onchocerca volvulus	Putative nachr subunit	0.0268	0.4798	0.5
Onchocerca volvulus		0.0268	0.4798	0.5
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0268	0.4798	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0268	0.4798	0.5
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0268	0.4798	0.5
Onchocerca volvulus		0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Brugia malayi	Cation transporter family protein	0.0268	0.4798	0.5
Mycobacterium ulcerans	penicillin-binding lipoprotein	0.0371	0.9753	1
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0268	0.4798	0.5
Echinococcus granulosus	nAChR subunit	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0268	0.4798	0.5
Brugia malayi	excitatory GABA receptor EXP-1A	0.0268	0.4798	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0268	0.4798	0.5
Treponema pallidum	penicillin-binding protein (pbp-1)	0.0376	1	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0268	0.4798	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Mycobacterium ulcerans	penicillin-binding protein PbpA	0.0251	0.4	0.4101
Mycobacterium leprae	POSSIBLE PENICILLIN-BINDING LIPOPROTEIN	0.0371	0.9753	1
Schistosoma mansoni	nAChR subunit	0.0268	0.4798	0.5
Echinococcus multilocularis	nAChR subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0268	0.4798	0.5
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0268	0.4798	0.5
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0268	0.4798	0.5
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0268	0.4798	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0268	0.4798	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0268	0.4798	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0268	0.4798	0.5
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0268	0.4798	0.5
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	ACC-1 protein	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0268	0.4798	0.5
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0268	0.4798	0.5
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0268	0.4798	0.5
Echinococcus granulosus	glycine receptor subunit beta	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	LGC-31 protein	0.0268	0.4798	0.5
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0268	0.4798	0.5
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0268	0.4798	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0268	0.4798	0.5
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Mycobacterium tuberculosis	Possible penicillin-binding lipoprotein	0.0371	0.9753	1
Echinococcus granulosus	glycine receptor subunit beta	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit	0.0268	0.4798	0.5
Onchocerca volvulus		0.0268	0.4798	0.5
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0268	0.4798	0.5
Echinococcus multilocularis	glycine receptor subunit beta	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit	0.0268	0.4798	0.5
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0268	0.4798	0.5
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0268	0.4798	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0268	0.4798	0.5
Onchocerca volvulus		0.0268	0.4798	0.5
Wolbachia endosymbiont of Brugia malayi	cell division protein FtsI	0.0376	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Echinococcus multilocularis	glycine receptor subunit beta	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit	0.0268	0.4798	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0268	0.4798	0.5
Schistosoma mansoni	nAChR subunit	0.0268	0.4798	0.5
Onchocerca volvulus		0.0268	0.4798	0.5
Onchocerca volvulus		0.0268	0.4798	0.5
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0268	0.4798	0.5
Loa Loa (eye worm)	hypothetical protein	0.0268	0.4798	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 7.1 ug ml-1	Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin	ChEMBL.	10201827
IC50 (binding)	= 7.1 ug ml-1	Compound was tested for its binding affinity towards Penicillin-binding protein 2a (PBP2a) using [13H]-benzylpenicillin	ChEMBL.	10201827
MIC (functional)	= 1 ug ml-1	Antibacterial activity of the compound against PRSP	ChEMBL.	10201827
MIC (functional)	= 1.5 ug ml-1	Antibacterial activity of the compound against MRSA	ChEMBL.	10201827
MIC (functional)	= 4 ug ml-1	Antibacterial activity against MRSA strain COL	ChEMBL.	10201827
MIC (functional)	= 7 ug ml-1	Antibacterial activity of the compound against MRCNS	ChEMBL.	10201827
MIC (functional)	= 64 ug ml-1	Antibacterial activity of the compound against VREFs	ChEMBL.	10201827
MIC (functional)	= 64 ug ml-1	Antibacterial activity of the compound against MDREFm	ChEMBL.	10201827

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: CHEMBL161759

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 275387