Detailed information for compound 1337728

Basic information

Technical information
  • TDR Targets ID: 1337728
  • Name: SMR000029611
  • MW: 390.435 | Formula: C22H22N4O3
  • H donors: 0 H acceptors: 2 LogP: 2.86 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(n1nc(C)n2c(c1=O)cc1c2cco1)C(=O)N1CCc2c(C1)cccc2
  • InChi: 1S/C22H22N4O3/c1-3-17(21(27)24-10-8-15-6-4-5-7-16(15)13-24)26-22(28)19-12-20-18(9-11-29-20)25(19)14(2)23-26/h4-7,9,11-12,17H,3,8,10,13H2,1-2H3
  • InChiKey: YRAPLWIMKCGLMX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 7-[1-(3,4-dihydroisoquinolin-2(1H)-ylcarbonyl)propyl]-5-methylfuro[2',3':4,5]pyrrolo[1,2-d][1,2,4]triazin-8(7H)-one
  • MLS000093997

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
Entamoeba histolytica hypothetical protein 0.0036 0.0801 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.009 0.0074
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0133 0.0044
Echinococcus multilocularis dnaJ subfamily B 0.0405 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0996 0.0982
Echinococcus granulosus cpg binding protein 0.003 0.0662 0.0578
Loa Loa (eye worm) hypothetical protein 0.0043 0.0996 0.9495
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0747
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0747
Entamoeba histolytica hypothetical protein 0.0036 0.0801 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0996 0.9495
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1042 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0622 0.5381
Loa Loa (eye worm) hypothetical protein 0.0043 0.0996 0.9495
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1042 0.1028
Brugia malayi beta-lactamase family protein 0.0043 0.0996 0.9496
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0133 0.0044
Plasmodium vivax chorismate synthase 0.0178 0.4339 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0622 0.5396
Plasmodium falciparum chorismate synthase 0.0178 0.4339 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0801 0.0787
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6827 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0996 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1042 0.0961
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0996 0.0914
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0996 0.9496
Schistosoma mansoni cpg binding protein 0.0028 0.0622 0.0608
Brugia malayi beta-lactamase family protein 0.0043 0.0996 0.9496
Loa Loa (eye worm) hypothetical protein 0.0043 0.0996 0.9495
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0996 1
Mycobacterium ulcerans chorismate synthase 0.0178 0.4339 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0996 0.9495
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0801 0.0718
Chlamydia trachomatis chorismate synthase 0.0178 0.4339 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1042 0.0961
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0747
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0088 0.2096 1
Onchocerca volvulus 0.0043 0.0996 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1042 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0747
Onchocerca volvulus 0.0043 0.0996 1
Entamoeba histolytica hypothetical protein 0.0036 0.0801 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0054 0.1256 0.0777
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0801 0.0787
Schistosoma mansoni cpg binding protein 0.003 0.0662 0.0648
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.1416 0.1403
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0074 0.0747
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0996 1
Leishmania major hypothetical protein, conserved 0.0043 0.0996 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0996 1
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0088 0.2096 0.1886
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0747
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1042 0.0961
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0996 0.0914
Entamoeba histolytica hypothetical protein 0.0036 0.0801 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0074 0.0747
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Schistosoma mansoni hypothetical protein 0.0405 1 1
Trichomonas vaginalis helicase, putative 0.0006 0.0074 0.0747
Brugia malayi hypothetical protein 0.0036 0.0801 0.7359
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0996 0.5
Brugia malayi beta-lactamase 0.0043 0.0996 0.9496
Echinococcus multilocularis cpg binding protein 0.003 0.0662 0.0578
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0801 0.0718
Loa Loa (eye worm) hypothetical protein 0.0043 0.0996 0.9495
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1042 0.1028
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0074 0.0747
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0996 0.0982
Toxoplasma gondii chorismate synthase, putative 0.0178 0.4339 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0996 0.5
Schistosoma mansoni cpg binding protein 0.003 0.0662 0.0648
Loa Loa (eye worm) hypothetical protein 0.0043 0.0996 0.9495
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1042 0.0961
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0996 0.5
Onchocerca volvulus 0.0043 0.0996 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1042 0.1028
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0996 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0996 0.9495
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0074 0.0747
Trichomonas vaginalis esterase, putative 0.0043 0.0996 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 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) 11.6891 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.