Detailed information for compound 1233116

Basic information

Technical information
  • TDR Targets ID: 1233116
  • Name: A3103/0131406
  • MW: 319.311 | Formula: C19H13NO4
  • H donors: 1 H acceptors: 4 LogP: 4.08 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(O)nc2c3c1c1ccccc1C(=O)c3ccc2
  • InChi: 1S/C19H13NO4/c1-2-24-19(23)16-15-10-6-3-4-7-11(10)17(21)12-8-5-9-13(14(12)15)20-18(16)22/h3-9H,2H2,1H3,(H,20,22)
  • InChiKey: UFJGFNHRMPMALC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • IDI1_011140
  • MLS000715851
  • SMR000277368
  • BAS 05532741
  • IFLab1_005737
  • ZINC03908595
  • Oprea1_384256
  • Oprea1_559557
  • AQ-390/42425636

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase kinase kinase 5 Starlite/ChEMBL References
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR010993,Sterile alpha motif homology,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum ko:K04426 mitogen-activated protein kinase kinase kinase 5, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) STE/STE11/ASK protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum expressed protein Get druggable targets OG5_130258 All targets in OG5_130258
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Brugia malayi Neuronal symmetry protein 1 Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0075 0.1473 1
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0567 0.0567
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1481 0.1481
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1481 0.2719
Toxoplasma gondii hypothetical protein 0.0026 0.0345 0.0296
Echinococcus granulosus intermediate filament protein 0.0026 0.0346 0.0346
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0567 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0183 0.0183
Schistosoma mansoni hypothetical protein 0.0041 0.0688 0.1263
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0884 0.0884
Echinococcus multilocularis neuropeptide s receptor 0.0449 1 1
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.0481 0.1194
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.1481 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0567 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0025 0.0009
Schistosoma mansoni lamin 0.0026 0.0346 0.0634
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1481 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1481 0.1481
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0567 0.5
Echinococcus multilocularis lamin dm0 0.0026 0.0346 0.0346
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0183 0.03
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0688 0.123
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0567 0.376
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0346 0.06
Echinococcus granulosus lamin 0.0026 0.0346 0.0346
Loa Loa (eye worm) hypothetical protein 0.0026 0.0335 0.058
Loa Loa (eye worm) hypothetical protein 0.0076 0.1481 0.2695
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0249 0.5449 0.5449
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.031 0.1996
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0884 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0346 0.06
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0183 0.03
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1481 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0183 0.0183
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.031 0.1996
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0036 0.0036
Schistosoma mansoni hypothetical protein 0.0019 0.0183 0.0336
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0075 0.1473 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1481 1
Schistosoma mansoni hypothetical protein 0.0019 0.0183 0.0336
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1124 0.2032
Brugia malayi intermediate filament protein 0.0026 0.0346 0.0599
Echinococcus granulosus lamin dm0 0.0026 0.0346 0.0346
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0345 0.0296
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0567 0.3738
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0183 0.03
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0345 0.0296
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0567 1
Leishmania major hypothetical protein, conserved 0.0025 0.031 0.5308
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1124 0.2035
Loa Loa (eye worm) hypothetical protein 0.0012 0.0025 0.0009
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0346 0.0599
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0567 0.2188
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1481 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0884 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0183 0.0183
Echinococcus multilocularis neuropeptide receptor A26 0.0449 1 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.006 0.1124 0.2035
Echinococcus multilocularis musashi 0.0026 0.0346 0.0346
Schistosoma mansoni lamin 0.0026 0.0346 0.0634
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0884 0.4744
Echinococcus multilocularis lamin 0.0026 0.0346 0.0346
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0068 0.0088
Schistosoma mansoni hypothetical protein 0.0019 0.0183 0.0336
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0884 0.0884
Brugia malayi Neuronal symmetry protein 1 0.0249 0.5449 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0567 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0183 0.0183
Loa Loa (eye worm) hypothetical protein 0.0075 0.1464 0.2664
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1481 1
Schistosoma mansoni protein kinase 0.0249 0.5449 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0036 0.0036
Brugia malayi Probable ClpP-like protease 0.0076 0.1481 0.2691
Brugia malayi Inositol-1 0.0036 0.0567 0.1006
Onchocerca volvulus 0.0026 0.0346 0.5
Loa Loa (eye worm) hypothetical protein 0.0249 0.5441 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0346 0.06
Echinococcus granulosus neuropeptide receptor A26 0.0449 1 1
Schistosoma mansoni protein kinase 0.0249 0.5449 1
Schistosoma mansoni inositol monophosphatase 0.0036 0.0567 0.104
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0567 0.5
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0567 0.376
Schistosoma mansoni intermediate filament proteins 0.0026 0.0346 0.0634
Loa Loa (eye worm) hypothetical protein 0.0025 0.031 0.0535
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1124 0.2032
Schistosoma mansoni inositol monophosphatase 0.0036 0.0567 0.104
Loa Loa (eye worm) hypothetical protein 0.0019 0.0183 0.03
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0249 0.5449 0.5449
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1481 0.5
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0068 0.0088
Brugia malayi hypothetical protein 0.0016 0.0111 0.0167
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0567 0.0567
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1481 1
Schistosoma mansoni hypothetical protein 0.0019 0.0183 0.0336
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1481 1
Brugia malayi hypothetical protein 0.0025 0.031 0.0534
Loa Loa (eye worm) hypothetical protein 0.0013 0.0036 0.0029
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0075 0.1473 0.268
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1481 1
Loa Loa (eye worm) inositol-1 0.0036 0.0567 0.1008
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.031 0.5308
Loa Loa (eye worm) hypothetical protein 0.0041 0.0688 0.1232
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1481 1
Onchocerca volvulus 0.0026 0.0346 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.0183 0.0183

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 12.5 % Inhibition of human ASK1 assessed as residual activity at 25 uM after 20 mins using MBP as a substrate for [gamma-33P]ATP incorporation by liquid scintillation counting ChEMBL. 21449566
Activity (binding) = 44 % Inhibition of FGFR1 assessed as residual activity at 25 uM after 20 mins using IGF-IRtide (12-527) substrate for [gamma-33P]ATP incorporation by liquid scintillation counting ChEMBL. 21449566
Activity (binding) = 62 % Inhibition of HGFR assessed as residual activity at 25 uM after 20 mins using KKKSPGEYVNIEFG substrate for [gamma-33P]ATP incorporation by liquid scintillation counting ChEMBL. 21449566
Activity (binding) = 79 % Inhibition of Aurora A assessed as residual activity at 25 uM after 20 mins using kemptide as a substrate for [gamma-33P]ATP incorporation by liquid scintillation counting ChEMBL. 21449566
Activity (binding) = 84 % Inhibition of Tie2 assessed as residual activity at 25 uM after 20 mins using TK substrate 2 substrate for [gamma-33P]ATP incorporation by liquid scintillation counting ChEMBL. 21449566
Activity (binding) = 100 % Inhibition of ROCK1 assessed as residual activity at 25 uM after 20 mins using Long S6 kinase substrate peptide for [gamma-33P]ATP incorporation by liquid scintillation counting ChEMBL. 21449566
Activity (binding) = 100 % Inhibition of JNK3 assessed as residual activity at 25 uM after 20 mins using JNK3tide substrate for [gamma-33P]ATP incorporation by liquid scintillation counting ChEMBL. 21449566
IC50 (binding) = 3 uM Competitive inhibition of human ASK1 ChEMBL. 21449566
Ki (binding) = 500 nM Competitive inhibition of human ASK1 by Lineweaver-Burk plot analysis ChEMBL. 21449566
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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

1 literature reference was collected for this gene.

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