Detailed information for compound 43169

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 423.441 | Formula: C18H14N3NaO4S2
  • H donors: 1 H acceptors: 6 LogP: 3.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)sc(n2)SC1=C(C(=O)[O-])N2[C@H]([C@H]1C)[C@H](C2=O)[C@H](O)C.[Na+]
  • InChi: 1S/C18H15N3O4S2.Na/c1-7-13-12(8(2)22)16(23)21(13)14(17(24)25)15(7)27-18-20-10-4-3-9(6-19)5-11(10)26-18;/h3-5,7-8,12-13,22H,1-2H3,(H,24,25);/q;+1/p-1/t7-,8-,12-,13-;/m1./s1
  • InChiKey: BUAAFXUKCFLEGD-RKMOYLQLSA-M  


Substructure search Similarity search

Network

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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
Treponema pallidum penicillin-binding protein (pbp-1) 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
Mycobacterium ulcerans 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dihydrofolate reductase 0.3561 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2195 0.5717 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2195 0.5717 0.5
Mycobacterium ulcerans thymidylate synthase 0.0537 0.052 0.052
Schistosoma mansoni dihydrofolate reductase 0.3561 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0537 0.052 0.052
Onchocerca volvulus 0.0537 0.052 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3561 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3561 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0537 0.052 0.052
Chlamydia trachomatis dihydrofolate reductase 0.3561 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2195 0.5717 0.5
Treponema pallidum penicillin-binding protein (pbp-1) 0.0376 0.0016 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3561 1 1
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0376 0.0016 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2195 0.5717 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2195 0.5717 0.5
Echinococcus granulosus dihydrofolate reductase 0.3561 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2195 0.5717 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.3561 1 1
Brugia malayi Dihydrofolate reductase 0.3561 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.6 ug ml-1 Binding affinity towards Penicillin-binding protein 2a from homogeneous MRSA COL strain using [3H]-radioligand ChEMBL. No reference
IC50 (binding) = 1.6 ug ml-1 Binding affinity towards Penicillin-binding protein 2a from homogeneous MRSA COL strain using [3H]-radioligand ChEMBL. No reference
MIC (functional) = 0.04 ug ml-1 Inhibitory activity against methicillin-sensitive staphylococcus aureus(MSSA) ChEMBL. No reference
MIC (functional) = 0.9 ug ml-1 Inhibitory activity against methicillin-resistant staphylococcus aureus(MRSA) ChEMBL. No reference
MIC (functional) = 1.9 ug ml-1 Inhibitory activity against methicillin-resistant coagulase negative staphylococci (MRCNS) ChEMBL. No reference
MIC (functional) = 4.5 ug ml-1 Inhibitory activity against enterococcus evaluated by computational method ChEMBL. No reference
MIC (functional) = 8.8 ug ml-1 The gram-negative activity is derived from eleven strains selected from seven enteric genera ChEMBL. No reference
Susceptibility (binding) = 0.1 Compound was evaluated for susceptibility to DHP-I (swine kidney enzyme) ChEMBL. No reference
Susceptibility (binding) = 0.1 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

Bibliographic References

No literature references available for this target.

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