Detailed information for compound 201905

Basic information

Technical information
  • TDR Targets ID: 201905
  • Name: sodium 4,6-dichloro-3-[(E)-3-[4-[(ethylcarbam oylamino)methyl]anilino]-3-oxoprop-1-enyl]-1H -indole-2-carboxylate
  • MW: 497.306 | Formula: C22H19Cl2N4NaO4
  • H donors: 4 H acceptors: 4 LogP: 4.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)NCc1ccc(cc1)NC(=O)/C=C/c1c([nH]c2c1c(Cl)cc(c2)Cl)C(=O)[O-].[Na+]
  • InChi: 1S/C22H20Cl2N4O4.Na/c1-2-25-22(32)26-11-12-3-5-14(6-4-12)27-18(29)8-7-15-19-16(24)9-13(23)10-17(19)28-20(15)21(30)31;/h3-10,28H,2,11H2,1H3,(H,27,29)(H,30,31)(H2,25,26,32);/q;+1/p-1/b8-7+;
  • InChiKey: BDJHVMJSCPCNRA-USRGLUTNSA-M  


Substructure search Similarity search

Network

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Synonyms

  • sodium 4,6-dichloro-3-[(E)-3-[4-[(ethylcarbamoylamino)methyl]anilino]-3-oxo-prop-1-enyl]-1H-indole-2-carboxylate
  • sodium 4,6-dichloro-3-[(E)-3-[[4-[(ethylcarbamoylamino)methyl]phenyl]amino]-3-oxo-prop-1-enyl]-1H-indole-2-carboxylate
  • sodium 4,6-dichloro-3-[(E)-3-[4-[(ethylcarbamoylamino)methyl]anilino]-3-keto-prop-1-enyl]-1H-indole-2-carboxylate
  • sodium 4,6-dichloro-3-[(E)-3-[[4-[(ethylcarbamoylamino)methyl]phenyl]amino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylate
  • sodium 4,6-dichloro-3-[(E)-3-[[4-[(ethylcarbamoylamino)methyl]phenyl]amino]-3-keto-prop-1-enyl]-1H-indole-2-carboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Glutamate NMDA receptor Starlite/ChEMBL References

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 multilocularis cyclin dependent kinase 5 0.0191 0.4577 0.457
Echinococcus granulosus tar DNA binding protein 0.0065 0.1134 0.1123
Brugia malayi cell division control protein 2 homolog 0.0191 0.4577 0.457
Echinococcus multilocularis Two pore potassium channel protein sup 9 0.039 1 1
Trypanosoma brucei cdc2-related kinase 1 0.0191 0.4577 1
Trypanosoma cruzi cyclophilin type peptidyl-prolyl cis-trans isomerase 0.0172 0.407 0.8888
Echinococcus granulosus Two pore potassium channel protein sup 9 0.039 1 1
Echinococcus granulosus cyclin dependent kinase 0.0191 0.4577 0.457
Schistosoma mansoni metabotropic glutamate receptor 0.0039 0.0441 0.0429
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0039 0.0441 0.0429
Echinococcus granulosus metabotropic glutamate receptor 2 0.0039 0.0441 0.0429
Schistosoma mansoni metabotropic glutamate receptor 0.0025 0.0047 0.0034
Trypanosoma cruzi cdc2-related kinase 3 0.0191 0.4577 1
Loa Loa (eye worm) cyclophilin Ovcyp-2 0.0172 0.407 0.4062
Echinococcus multilocularis expressed protein 0.0172 0.407 0.4062
Schistosoma mansoni serine/threonine protein kinase 0.0191 0.4577 0.457
Loa Loa (eye worm) cyclophilin-type peptidyl-prolyl cis-trans isomerase-2 0.0172 0.407 0.4062
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-2, Bmcyp-2 0.0172 0.407 0.4062
Chlamydia trachomatis glutamine binding protein 0.0023 0 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0191 0.4577 1
Echinococcus multilocularis tar DNA binding protein 0.0065 0.1134 0.1123
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0191 0.4577 0.457
Loa Loa (eye worm) hypothetical protein 0.039 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0055 0.0884 0.0873
Trypanosoma brucei cdc2-related kinase 3 0.0191 0.4577 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1134 0.1123
Schistosoma mansoni serine/threonine protein kinase 0.0191 0.4577 0.457
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0172 0.407 0.8888
Echinococcus multilocularis cyclin dependent kinase 0.0191 0.4577 0.457
Brugia malayi Metabotropic glutamate receptor precursor. 0.0046 0.0624 0.0612
Brugia malayi Protein kinase domain containing protein 0.0191 0.4577 0.457
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1134 0.1123
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase 0.0172 0.407 0.8888
Echinococcus granulosus expressed protein 0.0172 0.407 0.4062
Echinococcus granulosus cyclin dependent kinase 1 0.0191 0.4577 0.457
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0032 0.0245 0.0232
Echinococcus multilocularis cyclin dependent kinase 1 0.0191 0.4577 0.457
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.0023 0.0013 1
Trypanosoma cruzi 21 kDa cyclophilin, putative 0.0172 0.407 0.8888
Leishmania major cyclophilin a 0.0172 0.407 0.8888
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0191 0.4577 1
Loa Loa (eye worm) hypothetical protein 0.039 1 1
Giardia lamblia Kinase, CMGC CDK 0.0191 0.4577 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0191 0.4577 0.457
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0191 0.4577 0.457
Trypanosoma brucei cyclophilin a 0.0172 0.407 0.8888
Schistosoma mansoni cyclophilin 0.0172 0.407 0.4062
Echinococcus granulosus cyclin dependent kinase 5 0.0191 0.4577 0.457
Trichomonas vaginalis peptidyl-prolyl cis-trans isomerase A, ppia, putative 0.0172 0.407 0.8888
Trichomonas vaginalis CMGC family protein kinase 0.0191 0.4577 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.0393 0.0381
Onchocerca volvulus 0.0172 0.407 1
Plasmodium vivax unspecified product 0.0172 0.407 0.8888
Brugia malayi TAR-binding protein 0.0065 0.1134 0.1123
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0023 0 0.5
Onchocerca volvulus 0.0172 0.407 1
Echinococcus multilocularis nmda type glutamate receptor 0.0032 0.0245 0.0232
Trypanosoma cruzi cyclophilin, putative 0.0172 0.407 0.8888
Trypanosoma cruzi cdc2-related kinase 1 0.0191 0.4577 1
Loa Loa (eye worm) glutamate receptor 0.0046 0.0624 0.0612
Entamoeba histolytica cell division protein kinase 2, putative 0.0191 0.4577 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1134 0.1123
Entamoeba histolytica cell division protein kinase 2, putative 0.0191 0.4577 1
Trypanosoma cruzi cdc2-related kinase 1 0.0191 0.4577 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0047 0.0653 0.0641
Loa Loa (eye worm) TAR-binding protein 0.0065 0.1134 0.1123
Loa Loa (eye worm) hypothetical protein 0.0189 0.4522 0.4515
Trichomonas vaginalis CMGC family protein kinase 0.0191 0.4577 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.1134 0.1123
Echinococcus granulosus nmda type glutamate receptor 0.0032 0.0245 0.0232
Brugia malayi metabotropic glutamate receptor type 2 0.0025 0.0047 0.0034
Giardia lamblia Kinase, CMGC CDK 0.0191 0.4577 1
Brugia malayi cyclophilin-type peptidyl-prolyl cis-trans isomerase-3, Bmcyp-3 0.0172 0.407 0.4062
Schistosoma mansoni twik family of potassium channels-related 0.039 1 1
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0023 0 0.5
Plasmodium vivax cyclophilin, putative 0.0172 0.407 0.8888
Loa Loa (eye worm) hypothetical protein 0.0366 0.936 0.936
Trypanosoma brucei cyclophilin, putative 0.0172 0.407 0.8888
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1134 0.1123
Loa Loa (eye worm) hypothetical protein 0.0055 0.0884 0.0873
Mycobacterium ulcerans transmembrane cation transporter 0.0023 0.0013 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0191 0.4577 0.457
Toxoplasma gondii cyclophilin 1, putative 0.0172 0.407 0.8888
Plasmodium vivax protein kinase Crk2 0.0191 0.4577 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0172 0.407 0.8888
Schistosoma mansoni tar DNA-binding protein 0.0065 0.1134 0.1123
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0191 0.4577 1
Loa Loa (eye worm) RNA binding protein 0.0065 0.1134 0.1123
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0055 0.0884 0.0873
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.1134 0.1123
Leishmania major cyclophilin 4, putative 0.0172 0.407 0.8888
Toxoplasma gondii cyclophilin precursor 0.0172 0.407 0.8888
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0023 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0191 0.4577 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0191 0.4577 0.457
Brugia malayi RNA binding protein 0.0065 0.1134 0.1123
Trypanosoma cruzi rotamase, putative 0.0172 0.407 0.8888
Mycobacterium ulcerans ion transport protein 0.0023 0.0013 1
Leishmania major cyclophilin 11, putative 0.0172 0.407 0.8888
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0172 0.407 0.8888
Trypanosoma cruzi cdc2-related kinase 3 0.0191 0.4577 1
Plasmodium falciparum protein kinase 5 0.0191 0.4577 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -8.62 Inhibition of [3H]-glycine binding to N-methyl-D-aspartate glutamate receptor in synaptic membranes of rat cerebral cortex ChEMBL. 10479281
Log Ki (binding) = 8.62 Inhibition of [3H]-glycine binding to N-methyl-D-aspartate glutamate receptor in synaptic membranes of rat cerebral cortex ChEMBL. 10479281

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.
 
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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