Detailed information for compound 1359400

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 461.47 | Formula: C24H23N5O5
  • H donors: 2 H acceptors: 5 LogP: 2.97 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCC(=O)Nc1ccc(cc1)C(=O)OC(C(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)C
  • InChi: 1S/C24H23N5O5/c1-15-21(23(32)29(28(15)3)19-7-5-4-6-8-19)27-22(31)16(2)34-24(33)17-9-11-18(12-10-17)26-20(30)13-14-25/h4-12,16H,13H2,1-3H3,(H,26,30)(H,27,31)
  • InChiKey: SHDJKLBHWHHJMR-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 apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D 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
Trypanosoma brucei cdc2-related kinase 3 0.059 0.684 1
Trichomonas vaginalis CMGC family protein kinase 0.059 0.684 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0419 0.0613
Trichomonas vaginalis CMGC family protein kinase 0.059 0.684 1
Brugia malayi Tyrosine-protein kinase abl-1 0.0009 0.0013 0.0019
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.059 0.684 1
Loa Loa (eye worm) SRC-1 0.004 0.0373 0.0545
Echinococcus granulosus tyrosine protein kinase Src42A 0.004 0.0373 0.0545
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.059 0.684 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0419 0.0613
Plasmodium vivax protein kinase Crk2 0.059 0.684 1
Entamoeba histolytica cell division protein kinase 2, putative 0.059 0.684 1
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.004 0.0373 0.0545
Loa Loa (eye worm) hypothetical protein 0.0043 0.0419 0.0613
Schistosoma mansoni serine/threonine protein kinase 0.059 0.684 1
Echinococcus granulosus tyrosine kinase 0.0036 0.0328 0.0479
Loa Loa (eye worm) hypothetical protein 0.0584 0.6766 0.9892
Trypanosoma cruzi cdc2-related kinase 3 0.059 0.684 1
Brugia malayi cell division control protein 2 homolog 0.059 0.684 1
Echinococcus granulosus tyrosine protein kinase Blk 0.0036 0.0328 0.0479
Schistosoma mansoni tyrosine kinase 0.004 0.0373 0.0545
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0419 0.0613
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0009 0.0013 0.0019
Onchocerca volvulus 0.0182 0.2053 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.0373 0.0545
Loa Loa (eye worm) TK protein kinase 0.0036 0.0328 0.0479
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3172 0.2874
Schistosoma mansoni serine/threonine protein kinase 0.059 0.684 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0035 0.0315 0.046
Loa Loa (eye worm) hypothetical protein 0.0043 0.0419 0.0613
Loa Loa (eye worm) TK protein kinase 0.0032 0.0281 0.0411
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0009 0.0013 0.0019
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.059 0.684 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.004 0.0373 0.0545
Trypanosoma brucei cdc2-related kinase 1 0.059 0.684 1
Echinococcus granulosus cyclin dependent kinase 0.059 0.684 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.004 0.0373 0.0545
Onchocerca volvulus 0.0043 0.0419 0.1934
Echinococcus granulosus tyrosine protein kinase Lyn 0.0046 0.0447 0.0653
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0035 0.0315 0.046
Schistosoma mansoni tyrosine kinase 0.004 0.0373 0.0545
Echinococcus multilocularis cyclin dependent kinase 0.059 0.684 1
Mycobacterium leprae Probable lipase LipE 0.0043 0.0419 0.5
Echinococcus multilocularis tyrosine protein kinase Src42A 0.004 0.0373 0.0545
Loa Loa (eye worm) hypothetical protein 0.0043 0.0419 0.0613
Brugia malayi Protein kinase domain containing protein 0.059 0.684 1
Brugia malayi protein-tyrosine kinase 0.0036 0.0328 0.0479
Onchocerca volvulus 0.0043 0.0419 0.1934
Echinococcus multilocularis tyrosine protein kinase HCK 0.0032 0.0281 0.0411
Trypanosoma cruzi cdc2-related kinase 1 0.059 0.684 1
Echinococcus multilocularis c src tyrosine kinase 0.0009 0.0013 0.0019
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.059 0.684 1
Trichomonas vaginalis CMGC family protein kinase 0.059 0.684 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0419 0.0613
Schistosoma mansoni tyrosine kinase 0.0009 0.0013 0.0019
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0419 0.0613
Echinococcus granulosus tyrosine protein kinase HCK 0.0032 0.0281 0.0411
Loa Loa (eye worm) beta-lactamase 0.0043 0.0419 0.0613
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.0373 0.0545
Brugia malayi beta-lactamase family protein 0.0043 0.0419 0.0613
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.004 0.0373 0.0545
Giardia lamblia Kinase, CMGC CDK 0.059 0.684 0.5
Echinococcus granulosus cyclin dependent kinase 1 0.059 0.684 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0036 0.0328 0.0479
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.0373 0.0545
Trypanosoma cruzi cdc2-related kinase 3 0.059 0.684 1
Echinococcus multilocularis cyclin dependent kinase 5 0.059 0.684 1
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.059 0.684 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0419 0.0613
Loa Loa (eye worm) hypothetical protein 0.0182 0.2053 0.3001
Echinococcus multilocularis tyrosine protein kinase Srms 0.0036 0.0328 0.0479
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0419 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.004 0.0373 0.0545
Brugia malayi hypothetical protein 0.0182 0.2053 0.3001
Mycobacterium ulcerans haloalkane dehalogenase 0.0859 1 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0419 0.0613
Onchocerca volvulus 0.0043 0.0419 0.1934
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.059 0.684 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0419 0.0613
Echinococcus granulosus cyclin dependent kinase 5 0.059 0.684 1
Trypanosoma cruzi cdc2-related kinase 1 0.059 0.684 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.0373 0.0545
Echinococcus multilocularis tyrosine protein kinase Fyn 0.004 0.0373 0.0545
Brugia malayi beta-lactamase family protein 0.0043 0.0419 0.0613
Brugia malayi SRC-1 0.004 0.0373 0.0545
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0009 0.0013 0.0019
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0419 0.0613
Echinococcus granulosus tyrosine protein kinase Src64B 0.004 0.0373 0.0545
Echinococcus multilocularis tyrosine protein kinase Blk 0.0036 0.0328 0.0479
Plasmodium falciparum protein kinase 5 0.059 0.684 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.059 0.684 1
Brugia malayi beta-lactamase 0.0043 0.0419 0.0613
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0036 0.0328 0.0479
Entamoeba histolytica protein kinase, putative 0.0032 0.0281 0.0371
Entamoeba histolytica cell division protein kinase 2, putative 0.059 0.684 1
Schistosoma mansoni tyrosine kinase 0.0009 0.0013 0.0019
Echinococcus granulosus tyrosine protein kinase Fyn 0.004 0.0373 0.0545
Echinococcus multilocularis tyrosine protein kinase Abl 0.0009 0.0013 0.0019
Echinococcus granulosus c src tyrosine kinase 0.0009 0.0013 0.0019
Giardia lamblia Kinase, CMGC CDK 0.059 0.684 0.5
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.059 0.684 1
Echinococcus multilocularis tyrosine protein kinase Fgr 0.004 0.0373 0.0545
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.004 0.0373 0.0545
Echinococcus multilocularis cyclin dependent kinase 1 0.059 0.684 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 5.0119 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 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) 18.526 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) 32.6427 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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