Detailed information for compound 115502

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.409 | Formula: C21H21N3O4
  • H donors: 2 H acceptors: 4 LogP: 2.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)[O-])c1ccc(cc1)C[n+]1ccccc1N)O
  • InChi: 1S/C21H21N3O4/c1-12(25)18-16-10-15(19(21(27)28)24(16)20(18)26)14-7-5-13(6-8-14)11-23-9-3-2-4-17(23)22/h2-9,12,16,18,22,25H,10-11H2,1H3,(H,27,28)/t12-,16-,18-/m1/s1
  • InChiKey: KMBQLIZGARKFKD-XHBKTUGNSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans thymidylate synthase 0.0115 0.4156 1
Trichomonas vaginalis conserved hypothetical protein 0.0055 0.0477 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.7018 0.5
Brugia malayi hypothetical protein 0.0055 0.0477 0.1148
Brugia malayi thymidylate synthase 0.0115 0.4156 1
Echinococcus multilocularis thymidylate synthase 0.0115 0.4156 1
Mycobacterium tuberculosis Hypothetical protein 0.0055 0.0477 0.1148
Chlamydia trachomatis dihydrofolate reductase 0.0047 0 0.5
Onchocerca volvulus 0.0115 0.4156 0.5
Loa Loa (eye worm) thymidylate synthase 0.0115 0.4156 1
Echinococcus granulosus thymidylate synthase 0.0115 0.4156 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0162 0.7018 1
Trypanosoma brucei pteridine reductase 1 0.0208 0.9832 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0115 0.4156 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 0.7018 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0115 0.4156 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0115 0.4156 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0162 0.7018 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0.11 Dehydropeptidase-1 susceptibility. ChEMBL. 10522713
Activity (functional) = 1.7 Compound was evaluated for the antibacterial activity against E. coli as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 0.02 Compound was evaluated for the antibacterial activity against Pseudomonas aeruginosa as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (binding) = 0.11 Dehydropeptidase-1 susceptibility. ChEMBL. 10522713
Activity (functional) = 0.5 Compound was evaluated for the antibacterial activity against methicillin-sensitive Staphylococcus aureus (MSSA)as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 1.1 Compound was evaluated for the antibacterial activity against Klebsiella.8 as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 1.6 Compound was evaluated for the antibacterial activity against methicillin-resistant coagulase-negative staphylococci (MRCNS)as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 1.7 Compound was evaluated for the antibacterial activity against E. coli as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 2 Compound was evaluated for the antibacterial activity against methicillin-resistant Staphylococcus aureus (MRSA)as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 3 Compound was evaluated for the antibacterial activity against Enterobacter as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 4.2 Compound was evaluated for the antibacterial activity against Proteus as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 4.4 Compound was evaluated for the antibacterial activity against Serratia as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Activity (functional) = 12.9 Compound was evaluated for the antibacterial activity against Enterococcus as fold improvement in activity with respect to imipenem. ChEMBL. 10522713
Relative potency (functional) = 2.8 In vitro antibacterial activity against Escheriachia coli relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 0.08 In vitro antibacterial activity against Pseudomonas relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 1.3 In vitro antibacterial activity against Staphylococcus aureus relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 2.6 In vitro antibacterial activity against Klebsiella relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 2.8 In vitro antibacterial activity against Escheriachia coli relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 6.1 In vitro antibacterial activity against Enterobacter relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 8 In vitro antibacterial activity against Proteus relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 11.3 In vitro antibacterial activity against Serratia relative to thienamycin ChEMBL. No reference
Relative potency (functional) = 21.1 In vitro antibacterial activity against Enterococcus relative to thienamycin ChEMBL. No reference
Susceptibility (binding) = 0.11 Susceptibility of compound towards porcine Dehydropeptidase-1 relative to imipenem as 0.85 was calculated ChEMBL. No reference
Susceptibility (binding) = 0.11 Susceptibility of compound towards porcine Dehydropeptidase-1 relative to imipenem as 0.85 was calculated 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

1 literature reference was collected for this gene.

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