Detailed information for compound 844417

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 333.73 | Formula: C14H12ClN5O3
  • H donors: 2 H acceptors: 5 LogP: 2.24 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)Nc1nn2c(n1)nc(c(c2O)Cl)C
  • InChi: 1S/C14H12ClN5O3/c1-7-10(15)12(22)20-14(16-7)18-13(19-20)17-11(21)8-3-5-9(23-2)6-4-8/h3-6,22H,1-2H3,(H,17,19,21)
  • InChiKey: SZNWGKJXMJBXOG-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
Homo sapiens peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0096 0.2371 0.5807
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0172 0.047
Schistosoma mansoni tyrosine kinase 0.0062 0.0944 0.2251
Brugia malayi beta-lactamase family protein 0.0043 0.0172 0.0328
Trypanosoma cruzi oligopeptidase b 0.005 0.0458 0.1253
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0172 0.0328
Brugia malayi beta-lactamase family protein 0.0043 0.0172 0.0328
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0328
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0096 0.2371 0.5807
Trypanosoma cruzi prolyl endopeptidase 0.0126 0.3654 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0109 0.2929 0.7196
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0172 1
Trichomonas vaginalis esterase, putative 0.0043 0.0172 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0126 0.3654 0.9003
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.005 0.0458 0.0291
Loa Loa (eye worm) hypothetical protein 0.0074 0.1459 0.3534
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0172 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0136 0.4054 1
Toxoplasma gondii prolyl endopeptidase 0.0126 0.3654 1
Leishmania major hypothetical protein, conserved 0.0043 0.0172 0.047
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0328
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0328
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.005 0.0458 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0062 0.0944 0.2251
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0328
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0109 0.2929 0.8015
Schistosoma mansoni tyrosine kinase 0.0061 0.0898 0.2137
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0172 0.0328
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0126 0.3654 0.9003
Schistosoma mansoni tyrosine kinase 0.0061 0.0898 0.2137
Loa Loa (eye worm) hypothetical protein 0.0126 0.3654 0.9003
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.005 0.0458 0.1253
Echinococcus granulosus insulin receptor 0.0136 0.4054 1
Echinococcus granulosus epidermal growth factor receptor 0.0062 0.0944 0.2251
Echinococcus multilocularis epidermal growth factor receptor 0.0062 0.0944 0.2251
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0328
Leishmania major oligopeptidase b 0.005 0.0458 0.1253
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0172 1
Echinococcus multilocularis epidermal growth factor receptor 0.0062 0.0944 0.2251
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0172 0.0328
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0109 0.2929 0.7196
Loa Loa (eye worm) hypothetical protein 0.0109 0.2929 0.7196
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0109 0.2929 0.7196
Trichomonas vaginalis rotamase, putative 0.004 0.004 0.2321
Brugia malayi beta-lactamase 0.0043 0.0172 0.0328
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0113 0.3098 0.2977
Echinococcus granulosus epidermal growth factor receptor 0.0062 0.0944 0.2251
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.005 0.0458 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0172 0.047
Brugia malayi prolyl oligopeptidase family protein 0.0126 0.3654 0.9003
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0109 0.2929 0.7196
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0126 0.3654 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0172 0.5
Mycobacterium tuberculosis Probable peptidase 0.005 0.0458 0.0291
Trypanosoma brucei prolyl endopeptidase 0.0126 0.3654 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0109 0.2929 0.5
Brugia malayi Protein kinase domain containing protein 0.0136 0.4054 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.005 0.0458 0.1253
Brugia malayi Protein kinase domain containing protein 0.0075 0.1505 0.3649
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0172 1
Trypanosoma cruzi oligopeptidase b 0.005 0.0458 0.1253
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0172 0.047
Trypanosoma brucei oligopeptidase b 0.005 0.0458 0.1253
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0136 0.4054 1
Trypanosoma brucei prolyl oligopeptidase, putative 0.005 0.0458 0.1253
Echinococcus multilocularis insulin receptor 0.0136 0.4054 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0172 0.0328
Loa Loa (eye worm) TK/INSR protein kinase 0.0136 0.4054 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0172 0.0328
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.005 0.0458 0.1253
Onchocerca volvulus Prolyl endopeptidase homolog 0.0126 0.3654 1
Echinococcus granulosus prolyl endopeptidase 0.0126 0.3654 0.9003
Echinococcus multilocularis prolyl endopeptidase 0.0126 0.3654 0.9003
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0096 0.2371 0.5807
Schistosoma mansoni tyrosine kinase 0.0136 0.4054 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0062 0.0944 0.2251
Schistosoma mansoni tyrosine kinase 0.0061 0.0898 0.2137
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0172 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0172 0.047
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0062 0.0944 0.2251
Loa Loa (eye worm) hypothetical protein 0.0043 0.0172 0.0328
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.005 0.0458 0.1253
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0096 0.2371 0.5807
Loa Loa (eye worm) beta-lactamase 0.0043 0.0172 0.0328
Schistosoma mansoni tyrosine kinase 0.0136 0.4054 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0109 0.2929 0.7196
Schistosoma mansoni tyrosine kinase 0.0062 0.0944 0.2251
Trichomonas vaginalis conserved hypothetical protein 0.004 0.004 0.2321
Schistosoma mansoni tyrosine kinase 0.0062 0.0944 0.2251
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0172 0.0328

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 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) 11.2202 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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