Detailed information for compound 1756246

Basic information

Technical information
  • TDR Targets ID: 1756246
  • Name: 2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxop yrimido[5,6-b]indol-1-yl]-N-[2-(trifluorometh yl)phenyl]acetamide
  • MW: 520.502 | Formula: C28H23F3N4O3
  • H donors: 1 H acceptors: 3 LogP: 5.3 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cccc(c1)n1c(=O)c2n(C)c3c(c2n(c1=O)CC(=O)Nc1ccccc1C(F)(F)F)cc(cc3)C
  • InChi: 1S/C28H23F3N4O3/c1-16-7-6-8-18(13-16)35-26(37)25-24(19-14-17(2)11-12-22(19)33(25)3)34(27(35)38)15-23(36)32-21-10-5-4-9-20(21)28(29,30)31/h4-14H,15H2,1-3H3,(H,32,36)
  • InChiKey: KOOZFASIXVERLM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxo-pyrimido[5,6-b]indol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
  • 2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxo-1-pyrimido[5,6-b]indolyl]-N-[2-(trifluoromethyl)phenyl]acetamide
  • 2-[2,4-diketo-5,8-dimethyl-3-(3-methylphenyl)pyrimido[5,6-b]indol-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
  • 2-[5,8-dimethyl-3-(3-methylphenyl)-2,4-dioxo-pyrimido[5,6-b]indol-1-yl]-N-[2-(trifluoromethyl)phenyl]ethanamide
  • C200-3311
  • NCGC00104962-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus STE20 serine:threonine protein kinase 0.0493 0.7211 0.7162
Schistosoma mansoni protein tyrosine phosphatase 0.0147 0.1321 0.1452
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0212 0.2435 0.2301
Schistosoma mansoni cell adhesion molecule 0.0544 0.8076 1
Echinococcus granulosus peroxidasin 0.0079 0.0177 0.0004
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0357 0.4894 0.5516
Echinococcus multilocularis peroxidasin 0.0079 0.0177 0.0004
Schistosoma mansoni nephrin 0.0226 0.2666 0.3154
Brugia malayi Immunoglobulin I-set domain containing protein 0.0226 0.2666 0.3456
Echinococcus multilocularis transfer RNA-Phe 0.0185 0.1976 0.2107
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0147 0.1321 0.1168
Echinococcus granulosus G1Y162 protein 0.0147 0.1321 0.1168
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0147 0.1321 0.1341
Brugia malayi Immunoglobulin I-set domain containing protein 0.0104 0.0598 0.0588
Loa Loa (eye worm) CAMK/CAMKL/NUAK protein kinase 0.0523 0.7713 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0185 0.1976 0.2391
Echinococcus multilocularis Immunoglobulin 0.0357 0.4894 0.5516
Brugia malayi protein-tyrosine phosphatase Lar-like precursor, putative 0.0147 0.1321 0.1591
Brugia malayi Lethal protein 805 0.0147 0.1321 0.1591
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0185 0.1976 0.1835
Brugia malayi SPRY domain containing protein 0.0147 0.1321 0.1591
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0147 0.1321 0.5
Brugia malayi Fibronectin type III domain containing protein 0.0147 0.1321 0.1591
Brugia malayi Immunoglobulin I-set domain containing protein 0.0187 0.1999 0.253
Loa Loa (eye worm) hypothetical protein 0.0357 0.4894 0.6261
Schistosoma mansoni myosin-binding protein-related 0.0185 0.1976 0.2281
Schistosoma mansoni cell adhesion molecule 0.0185 0.1976 0.2281
Echinococcus granulosus anosmin 1 0.0147 0.1321 0.1168
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.0104 0.0598 0.0431
Trypanosoma cruzi hypothetical protein, conserved 0.0147 0.1321 0.5
Onchocerca volvulus 0.0147 0.1321 0.6288
Brugia malayi Immunoglobulin I-set domain containing protein 0.0226 0.2666 0.3456
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0226 0.2666 0.2537
Schistosoma mansoni factor for adipocyte differentiation 0.0147 0.1321 0.1452
Brugia malayi Immunoglobulin I-set domain containing protein 0.0504 0.7387 1
Loa Loa (eye worm) hypothetical protein 0.0357 0.4894 0.6261
Echinococcus multilocularis titin 0.0187 0.1999 0.2133
Schistosoma mansoni protein kinase 0.0172 0.1747 0.1991
Brugia malayi protein unc-22 0.0187 0.1999 0.253
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Brugia malayi hypothetical protein 0.0147 0.1321 0.1591
Onchocerca volvulus 0.0147 0.1321 0.6288
Schistosoma mansoni hemicentin 0.0185 0.1976 0.2281
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.1976 0.2499
Schistosoma mansoni hypothetical protein 0.0147 0.1321 0.1452
Loa Loa (eye worm) hypothetical protein 0.0492 0.7189 0.9305
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Loa Loa (eye worm) UNCoordinated family member 0.0147 0.1321 0.1522
Schistosoma mansoni factor for adipocyte differentiation 0.0147 0.1321 0.1452
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.1976 0.2499
Echinococcus granulosus Phosphotidylinositol phosphatase PTPRQ 0.0147 0.1321 0.1168
Echinococcus multilocularis roundabout 2 0.0226 0.2666 0.2913
Echinococcus multilocularis anosmin 1 0.0147 0.1321 0.1341
Echinococcus granulosus anosmin 1 0.0147 0.1321 0.1168
Echinococcus multilocularis titin 0.0147 0.1321 0.1341
Schistosoma mansoni cell adhesion molecule 0.0185 0.1976 0.2281
Echinococcus granulosus roundabout 2 0.0226 0.2666 0.2537
Loa Loa (eye worm) hypothetical protein 0.0185 0.1976 0.2391
Loa Loa (eye worm) hypothetical protein 0.0504 0.7387 0.9567
Onchocerca volvulus 0.0185 0.1976 0.9877
Echinococcus granulosus neuroglian 0.0396 0.5549 0.5471
Echinococcus multilocularis Fibronectin type III domain containing protein 0.0147 0.1321 0.1341
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.1976 0.2499
Echinococcus multilocularis roundabout 2 0.0583 0.8732 1
Echinococcus granulosus contactin 0.0226 0.2666 0.2537
Echinococcus granulosus usherin 0.0147 0.1321 0.1168
Echinococcus multilocularis Phosphotidylinositol phosphatase PTPRQ 0.0147 0.1321 0.1341
Loa Loa (eye worm) TK protein kinase 0.0104 0.0598 0.0562
Onchocerca volvulus 0.0147 0.1321 0.6288
Schistosoma mansoni titin 0.0187 0.1999 0.231
Echinococcus multilocularis neuroglian 0.0226 0.2666 0.2913
Loa Loa (eye worm) CAMK protein kinase 0.0187 0.1999 0.2421
Loa Loa (eye worm) hypothetical protein 0.0185 0.1976 0.2391
Onchocerca volvulus 0.0185 0.1976 0.9877
Onchocerca volvulus 0.0187 0.1999 1
Echinococcus multilocularis Netrin receptor DCC 0.0147 0.1321 0.1341
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0227 0.2689 0.3336
Echinococcus multilocularis STE20 serine:threonine protein kinase 0.0493 0.7211 0.8223
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0226 0.2666 0.2913
Echinococcus granulosus fibronectin type III domain-containing protein 0.0147 0.1321 0.1168
Brugia malayi Fibronectin type III domain containing protein 0.0147 0.1321 0.1591
Onchocerca volvulus Tyrosine kinase homolog 0.0104 0.0598 0.2322
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Echinococcus granulosus titin 0.0187 0.1999 0.1857
Echinococcus granulosus Netrin receptor DCC 0.0147 0.1321 0.1168
Echinococcus granulosus nephrin 0.0185 0.1976 0.1835
Brugia malayi Fibronectin type III domain containing protein 0.0147 0.1321 0.1591
Onchocerca volvulus 0.0147 0.1321 0.6288
Echinococcus multilocularis Fibronectin, type III 0.0147 0.1321 0.1341
Onchocerca volvulus 0.0147 0.1321 0.6288
Echinococcus multilocularis anosmin 1 0.0147 0.1321 0.1341
Onchocerca volvulus 0.0147 0.1321 0.6288
Loa Loa (eye worm) hypothetical protein 0.0226 0.2666 0.3306
Loa Loa (eye worm) lethal protein 805 0.0147 0.1321 0.1522
Leishmania major hypothetical protein, conserved 0.0147 0.1321 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0463 0.6698 0.8653
Brugia malayi Immunoglobulin I-set domain containing protein 0.0226 0.2666 0.3456
Echinococcus multilocularis roundabout 2 0.0226 0.2666 0.2913
Echinococcus granulosus Fibronectin type III domain containing protein 0.0147 0.1321 0.1168
Loa Loa (eye worm) hypothetical protein 0.0436 0.6239 0.8045
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Onchocerca volvulus 0.0147 0.1321 0.6288
Echinococcus multilocularis cell adhesion molecule 0.0147 0.1321 0.1341
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0147 0.1321 0.5
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0147 0.1321 0.1522
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0147 0.1321 0.1452
Schistosoma mansoni hypothetical protein 0.0185 0.1976 0.2281
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0187 0.1999 0.2421
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0147 0.1321 0.1168
Brugia malayi myotactin form A 0.0147 0.1321 0.1591
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0187 0.2011 0.187
Schistosoma mansoni hypothetical protein 0.0147 0.1321 0.1452
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0147 0.1321 0.1168
Echinococcus granulosus twitchin 0.0397 0.5572 0.5494
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0226 0.2666 0.3154
Schistosoma mansoni vesicular amine transporter 0.0357 0.4894 0.5973
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0187 0.2011 0.2147
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0147 0.1321 0.1452
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0187 0.2011 0.2437
Schistosoma mansoni serine/threonine protein kinase 0.0187 0.1999 0.231
Echinococcus multilocularis Immunoglobulin 0.0357 0.4894 0.5516
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Entamoeba histolytica protein kinase domain containing protein 0.0069 0 0.5
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0147 0.1321 0.1522
Brugia malayi Immunoglobulin I-set domain containing protein 0.0463 0.6698 0.9044
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0147 0.1321 0.5
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 30. 0.0147 0.1321 0.1591
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Loa Loa (eye worm) projectin 0.0185 0.1976 0.2391
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.1976 0.2499
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Schistosoma mansoni neuroglian 0.0226 0.2666 0.3154
Echinococcus multilocularis fibronectin type III domain-containing protein 0.0147 0.1321 0.1341
Schistosoma mansoni tripartite motif protein trim9 0.0147 0.1321 0.1452
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0398 0.5584 0.5506
Brugia malayi myotactin form B 0.0147 0.1321 0.1591
Entamoeba histolytica tyrosin kinase, putative 0.0069 0 0.5
Echinococcus granulosus Netrin receptor DCC 0.0147 0.1321 0.1168
Echinococcus multilocularis Netrin receptor DCC 0.0147 0.1321 0.1341
Brugia malayi Immunoglobulin I-set domain containing protein 0.0187 0.2011 0.2547
Schistosoma mansoni tyrosine kinase 0.0145 0.1287 0.1409
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0147 0.1321 0.1522
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0226 0.2666 0.2913
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0147 0.1321 0.1452
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.1976 0.2499
Brugia malayi Lethal protein 805 0.0147 0.1321 0.1591
Schistosoma mansoni factor for adipocyte differentiation 0.0147 0.1321 0.1452
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0357 0.4894 0.5973
Loa Loa (eye worm) STE/STE20/SLK protein kinase 0.0172 0.1747 0.2087
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.0104 0.0598 0.0495
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0226 0.2666 0.3306
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.1976 0.2499
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0226 0.2666 0.2913
Loa Loa (eye worm) hypothetical protein 0.0436 0.6239 0.8045
Brugia malayi hypothetical protein 0.0504 0.7387 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0226 0.2666 0.2913
Schistosoma mansoni titin 0.0147 0.1321 0.1452
Schistosoma mansoni titin 0.0185 0.1976 0.2281
Echinococcus multilocularis anosmin 1 0.0147 0.1321 0.1341
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Schistosoma mansoni ephrin receptor 0.0212 0.2435 0.2861
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0147 0.1321 0.1452
Loa Loa (eye worm) TK/ROR protein kinase 0.0104 0.0598 0.0562
Brugia malayi Fibronectin type III domain containing protein 0.0147 0.1321 0.1591
Loa Loa (eye worm) myotactin form A 0.0147 0.1321 0.1522
Echinococcus granulosus Immunoglobulin 0.0357 0.4894 0.4804
Loa Loa (eye worm) hypothetical protein 0.0357 0.4898 0.6266
Onchocerca volvulus 0.0147 0.1321 0.6288
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0147 0.1321 0.1341
Loa Loa (eye worm) hypothetical protein 0.0504 0.7387 0.9567
Echinococcus granulosus neuroglian 0.0226 0.2666 0.2537
Schistosoma mansoni nephrin 0.0542 0.8042 0.9956
Echinococcus granulosus roundabout 2 0.0583 0.8732 0.8709
Brugia malayi Twik (KCNK-like) family of potassium channels, alpha subunit 32 0.0147 0.1321 0.1591
Echinococcus granulosus roundabout 2 0.0226 0.2666 0.2537
Onchocerca volvulus 0.0147 0.1321 0.6288
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Brugia malayi Fibronectin type III domain containing protein 0.0504 0.7387 1
Echinococcus granulosus EG95 0.0147 0.1321 0.1168
Echinococcus granulosus anosmin 1 0.0147 0.1321 0.1168
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Onchocerca volvulus 0.0147 0.1321 0.6288
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0185 0.1976 0.2391
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0357 0.4894 0.5973
Schistosoma mansoni cell adhesion molecule 0.0226 0.2666 0.3154
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0147 0.1321 0.1341
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0185 0.1976 0.2391
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Loa Loa (eye worm) hypothetical protein 0.0504 0.7387 0.9567
Brugia malayi Protein-tyrosine phosphatase 0.0147 0.1321 0.1591
Schistosoma mansoni cell adhesion molecule 0.0226 0.2666 0.3154
Brugia malayi Peroxidasin 0.0079 0.0177 0.0005
Echinococcus multilocularis neuroglian 0.0396 0.5549 0.6282
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Echinococcus granulosus cell adhesion molecule 0.0147 0.1321 0.1168
Echinococcus multilocularis usherin 0.0147 0.1321 0.1341
Echinococcus granulosus titin 0.0187 0.1999 0.1857
Echinococcus granulosus defective proboscis extension response 0.0357 0.4894 0.4804
Loa Loa (eye worm) hypothetical protein 0.0147 0.1321 0.1522
Brugia malayi Fibronectin type III domain containing protein 0.0147 0.1321 0.1591
Echinococcus granulosus Fibronectin type III 0.0147 0.1321 0.1168
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0147 0.1321 0.1522
Loa Loa (eye worm) hypothetical protein 0.0079 0.0177 0.0005
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0212 0.2435 0.2642
Onchocerca volvulus 0.0147 0.1321 0.6288
Loa Loa (eye worm) hypothetical protein 0.0398 0.5584 0.7176
Brugia malayi Protein kinase domain containing protein 0.0172 0.1747 0.2182

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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