Detailed information for compound 607172

Basic information

Technical information
  • TDR Targets ID: 607172
  • Name: 2-(5-methoxy-1,3-dimethyl-2-oxoindol-3-yl)ace tonitrile
  • MW: 230.262 | Formula: C13H14N2O2
  • H donors: 0 H acceptors: 2 LogP: 1.01 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1(CC#N)C(=O)N(c2c1cc(OC)cc2)C
  • InChi: 1S/C13H14N2O2/c1-13(6-7-14)10-8-9(17-3)4-5-11(10)15(2)12(13)16/h4-5,8H,6H2,1-3H3
  • InChiKey: KCTADLCDIAPGCN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(5-methoxy-1,3-dimethyl-2-oxo-indolin-3-yl)acetonitrile
  • 2-(5-methoxy-1,3-dimethyl-2-oxo-3-indolinyl)acetonitrile
  • 2-(2-keto-5-methoxy-1,3-dimethyl-indolin-3-yl)acetonitrile
  • 2-(5-methoxy-1,3-dimethyl-2-oxo-indol-3-yl)ethanenitrile
  • Oprea1_289862
  • IDI1_019547
  • 2,3-Dihydroindole-5-ol-2-one, 3-cyanomethyl-1,3-dimethyl-, methyl ester
  • EU-0066783
  • ChemDiv3_000229
  • Oprea1_101848

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
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0018 0.0023
Brugia malayi hypothetical protein 0.0079 0.12 0.2499
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0018 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1518 0.1998
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0018 0.0018
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.1182 0.1182
Loa Loa (eye worm) hypothetical protein 0.0079 0.12 0.156
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.1182 0.1182
Echinococcus multilocularis snurportin 1 0.0313 0.7595 0.7595
Schistosoma mansoni tar DNA-binding protein 0.0209 0.475 0.6254
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1182 0.5
Schistosoma mansoni tar DNA-binding protein 0.0209 0.475 0.6254
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.12 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0018 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.0439 0.0786
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0018 0.0023
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.12 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.1182 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1518 0.1518
Brugia malayi hypothetical protein 0.0051 0.0429 0.0869
Leishmania major hypothetical protein, conserved 0.0079 0.12 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.1182 0.1557
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.1182 0.5
Echinococcus multilocularis tumor protein p63 0.04 1 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1182 1
Schistosoma mansoni cellular tumor antigen P53 0.0059 0.0631 0.083
Brugia malayi RNA recognition motif domain containing protein 0.0209 0.475 1
Plasmodium vivax ataxin-2 like protein, putative 0.0079 0.12 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0631 0.0809
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1518 0.1998
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1518 0.1518
Echinococcus granulosus tar DNA binding protein 0.0209 0.475 0.475
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1518 0.317
Schistosoma mansoni tar DNA-binding protein 0.0209 0.475 0.6254
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1518 0.1518
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0313 0.7595 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.0439 0.0439
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0209 0.475 0.6245
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1182 0.985
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.1182 0.985
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.1182 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0231 0.5373 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0018 0.0018
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0018 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.1182 1
Loa Loa (eye worm) RNA binding protein 0.0209 0.475 0.6245
Brugia malayi RNA binding protein 0.0209 0.475 1
Brugia malayi Probable ClpP-like protease 0.0079 0.1182 0.2461
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.12 1
Brugia malayi TAR-binding protein 0.0209 0.475 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.1182 0.1537
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.1182 1
Echinococcus multilocularis tar DNA binding protein 0.0209 0.475 0.475
Echinococcus granulosus snurportin 1 0.0313 0.7595 0.7595
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1518 0.1518
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1518 0.1998
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.0439 0.0786
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.1182 0.985
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.0439 0.0439
Brugia malayi RNA, U transporter 1 0.0083 0.1307 0.2725
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.12 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.12 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1518 0.198
Schistosoma mansoni tar DNA-binding protein 0.0209 0.475 0.6254
Loa Loa (eye worm) TAR-binding protein 0.0209 0.475 0.6245
Onchocerca volvulus 0.0059 0.0631 1
Trichomonas vaginalis esterase, putative 0.0036 0.0018 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.0439 0.3615
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.12 1
Schistosoma mansoni tar DNA-binding protein 0.0209 0.475 0.6254
Schistosoma mansoni hypothetical protein 0.0313 0.7595 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0018 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0018 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) NOVARTIS: Antimalarial liver stage activity measured as a greater than 50% reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells at 10uM compound concentration, determined by immuno-fluorescence. ChEMBL. 22096101
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 1.062 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.062 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 5.64 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 5.64 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0.01515 IFI promiscuity index Novartis-GNF Malaria Box. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783

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.