Detailed information for compound 1364183

Basic information

Technical information
  • TDR Targets ID: 1364183
  • Name: 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1 -carbonyl]-1,5-dimethylpyrrolo[3,2-c]quinolin -4-one
  • MW: 458.509 | Formula: C26H26N4O4
  • H donors: 0 H acceptors: 2 LogP: 2.33 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc2c(n1C)c1ccccc1n(c2=O)C)N1CCN(CC1)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C26H26N4O4/c1-27-21(14-19-24(27)18-5-3-4-6-20(18)28(2)25(19)31)26(32)30-11-9-29(10-12-30)15-17-7-8-22-23(13-17)34-16-33-22/h3-8,13-14H,9-12,15-16H2,1-2H3
  • InChiKey: NGDPXEHUKKXCFE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1,5-dimethyl-pyrrolo[3,2-c]quinolin-4-one
  • 2-[[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-oxomethyl]-1,5-dimethyl-4-pyrrolo[3,2-c]quinolinone
  • 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]carbonyl-1,5-dimethyl-pyrrolo[3,2-c]quinolin-4-one
  • MLS000878511
  • MLS000118103
  • SMR000095051

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 1 360 aa 361 aa 33.2 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Echinococcus granulosus arachidonate 5 lipoxygenase arachidonate 15-lipoxygenase 662 aa 590 aa 23.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei acetyl-CoA carboxylase 0.0569 1 1
Schistosoma mansoni acetyl-CoA carboxylase 0.0569 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0569 1 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.1008 0.0828
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0217 0.3191 0.3054
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1008 0.211
Loa Loa (eye worm) glutaminase 0.0299 0.4778 0.4865
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0412 0.6961 0.5
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0077 0.0492 0.0301
Chlamydia trachomatis biotin carboxylase 0.0197 0.2805 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1008 0.211
Giardia lamblia Kinase, PLK 0.0104 0.1008 1
Toxoplasma gondii pyruvate carboxylase 0.0217 0.3191 0.3054
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.1008 0.0828
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0217 0.3191 0.3054
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1008 0.211
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1008 0.211
Schistosoma mansoni glutaminase 0.0299 0.4778 0.4764
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0217 0.3191 0.6296
Leishmania major carboxylase, putative 0.0217 0.3191 0.3054
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0217 0.3191 1
Trichomonas vaginalis glutaminase, putative 0.0299 0.4778 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0067 0.0289 0.0095
Leishmania major acetyl-CoA carboxylase, putative 0.0569 1 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0077 0.0492 0.0301
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0217 0.3191 0.3054
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0217 0.3191 0.3054
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.1008 0.1446
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0217 0.3191 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0549 0.9615 1
Trypanosoma brucei unspecified product 0.0143 0.1755 0.159
Schistosoma mansoni pyruvate carboxylase 0.0217 0.3191 0.3173
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0217 0.3191 0.6963
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0077 0.0492 0.0526
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0196 0.0411
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0196 0.0411
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0196 0.0411
Trypanosoma brucei polo-like protein kinase 0.0104 0.1008 0.0828
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4368 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0569 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.0549 0.9615 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0067 0.0289 0.0095
Trichomonas vaginalis CMGC family protein kinase 0.0062 0.0196 0.0411
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0217 0.3191 0.5333
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0217 0.3191 0.3173
Schistosoma mansoni lipoxygenase 0.0067 0.0289 0.0263
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0217 0.3191 0.6296
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0217 0.3191 0.5333
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0077 0.0492 0.0301
Trypanosoma cruzi acetyl-CoA carboxylase 0.0352 0.581 1
Mycobacterium ulcerans pyruvate carboxylase 0.0217 0.3191 0.6296
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.1008 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0077 0.0492 0.0526
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0077 0.0492 0.0301
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.1008 0.0828
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.1008 0.0862
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0412 0.6961 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1008 0.211
Mycobacterium ulcerans glutaminase 0.0299 0.4778 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0077 0.0492 0.0301
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0077 0.0492 0.0526
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0569 1 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.1008 0.0862
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.1008 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0217 0.3191 0.6963
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0077 0.0492 0.0301
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0217 0.3191 0.3173
Loa Loa (eye worm) glutaminase 2 0.0299 0.4778 0.4865
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1008 0.211
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0077 0.0492 0.0466
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.1008 0.0984
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1008 0.211
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.1008 0.1446
Schistosoma mansoni serine/threonine protein kinase 0.0062 0.0196 0.017
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0217 0.3191 0.6296
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0097 0.0877 0.8382
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0217 0.3191 0.3054
Brugia malayi glutaminase DH11.1 0.0299 0.4778 0.4865

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 72.61 um PUBCHEM_BIOASSAY: Dose response biochemical screening assay for inhibitors of c-Jun N-Terminal Kinase 3 (JNK3). (Class of assay: confirmatory) [Related pubchem assays: 746 ] ChEMBL. No reference
Potency (functional) = 0.631 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) 1.8526 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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