Detailed information for compound 1446359

Basic information

Technical information
  • TDR Targets ID: 1446359
  • Name: T5574054
  • MW: 447.591 | Formula: C23H33N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.7 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NC(=O)c1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCCCC1)(C#C)CC
  • InChi: 1S/C23H33N3O4S/c1-4-23(5-2,6-3)24-22(27)20-18-19(31(28,29)26-12-8-7-9-13-26)10-11-21(20)25-14-16-30-17-15-25/h1,10-11,18H,5-9,12-17H2,2-3H3,(H,24,27)
  • InChiKey: AUMLPWUPQSQIAW-UHFFFAOYSA-N  


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
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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0362 0.0336
Leishmania major fk506-binding protein 1-like protein 0.0181 0.3733 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.1549 0.1527
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0027 0.0072
Brugia malayi beta-lactamase family protein 0.0043 0.0362 0.0769
Brugia malayi Phospholipase A2 family protein 0.0092 0.1549 0.3487
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0362 0.0906
Loa Loa (eye worm) hypothetical protein 0.0043 0.0362 0.0336
Loa Loa (eye worm) cytochrome P450 family protein 0.0033 0.011 0.0083
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0181 0.3733 0.3716
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.0913 0.0888
Trichomonas vaginalis set domain proteins, putative 0.0236 0.5097 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0181 0.3733 0.7118
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0913 0.1632
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0181 0.3733 1
Echinococcus multilocularis fk506 binding protein 0.0181 0.3733 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0362 0.0906
Onchocerca volvulus 0.0043 0.0362 0.0336
Loa Loa (eye worm) hypothetical protein 0.0043 0.0362 0.0336
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0181 0.3733 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0362 0.0336
Schistosoma mansoni immunophilin 0.0156 0.3122 0.8352
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0181 0.3733 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0117 0.0206
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0362 0.0906
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0181 0.3733 0.8487
Loa Loa (eye worm) hypothetical protein 0.0043 0.0362 0.0336
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0913 0.1632
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0156 0.3122 0.8352
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0497 0.0471
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0181 0.3733 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.0913 0.1632
Schistosoma mansoni immunophilin 0.0181 0.3733 1
Schistosoma mansoni hypothetical protein 0.0033 0.0117 0.0243
Onchocerca volvulus Phospholipase A2 homolog 0.0436 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0181 0.3733 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0181 0.3733 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0362 0.0906
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0181 0.3733 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0181 0.3733 0.7118
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0497 0.1077
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0181 0.3733 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0181 0.3733 0.8487
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0497 0.1077
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.0913 0.239
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0362 0.0971
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.4393 0.4378
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.0913 0.2028
Loa Loa (eye worm) hypothetical protein 0.0033 0.0117 0.009
Loa Loa (eye worm) hypothetical protein 0.0043 0.0362 0.0336
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6111 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0181 0.3733 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0181 0.3733 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0362 0.0769
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.0913 0.1632
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0181 0.3733 1
Brugia malayi beta-lactamase 0.0043 0.0362 0.0769
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0181 0.3733 1
Trichomonas vaginalis fk506-binding protein, putative 0.0181 0.3733 0.7118
Loa Loa (eye worm) beta-lactamase 0.0043 0.0362 0.0336
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0181 0.3733 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0181 0.3733 1
Onchocerca volvulus Phospholipase A2 homolog 0.0092 0.1549 0.1527
Schistosoma mansoni immunophilin 0.0181 0.3733 1
Brugia malayi Pre-SET motif family protein 0.0208 0.4393 1
Loa Loa (eye worm) FKBP5 protein 0.0181 0.3733 0.3716
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0181 0.3733 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.0913 0.2445
Leishmania major peptidylprolyl isomerase-like protein 0.0181 0.3733 1
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0232 0.0552
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0232 0.0621
Onchocerca volvulus 0.0043 0.0362 0.0336
Loa Loa (eye worm) hypothetical protein 0.0043 0.0362 0.0336
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.0913 0.239
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0181 0.3733 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0181 0.3733 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0156 0.3122 0.8364
Brugia malayi Cytochrome P450 family protein 0.0033 0.011 0.019
Trichomonas vaginalis immunophilin, putative 0.0181 0.3733 0.7118
Onchocerca volvulus 0.0236 0.5097 0.5084
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0181 0.3733 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0362 0.0769
Mycobacterium leprae Probable lipase LipE 0.0043 0.0362 0.5
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0362 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0497 0.0471
Toxoplasma gondii ABC1 family protein 0.0043 0.0362 1
Onchocerca volvulus 0.0043 0.0362 0.0336
Loa Loa (eye worm) hypothetical protein 0.0156 0.3122 0.3103

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 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) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 7.3753 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) 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

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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