Detailed information for compound 260556

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.421 | Formula: C21H22N4O8
  • H donors: 2 H acceptors: 5 LogP: 1.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C(=C/1\C(=NC(=C(C1c1ccccc1OCc1no[n+](c1C(=O)N)[O-])C(=O)OC)C)C)/O
  • InChi: 1S/C21H22N4O8/c1-10-15(20(27)30-3)17(16(11(2)23-10)21(28)31-4)12-7-5-6-8-14(12)32-9-13-18(19(22)26)25(29)33-24-13/h5-8,17,27H,9H2,1-4H3,(H2,22,26)/b20-15+
  • InChiKey: KVAAEYLPWXAAJU-HMMYKYKNSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Voltage-gated L-type calcium channel alpha-1D subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, putative Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav1 Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Muscle calcium channel subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni voltage-gated cation channel Get druggable targets OG5_126791 All targets in OG5_126791
Neospora caninum hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei gambiense calcium channel protein, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Toxoplasma gondii transporter, cation channel family protein Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma congolense Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma mansoni high voltage-activated calcium channel Cav2A Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) voltage-dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent calcium channel type d subunit Get druggable targets OG5_126791 All targets in OG5_126791
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus multilocularis voltage dependent L type calcium channel subunit Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, putative Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
Echinococcus granulosus voltage dependent calcium channel Get druggable targets OG5_126791 All targets in OG5_126791
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
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0075 0.0509 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0492 0.0288
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0179 0.1658 0.1919
Leishmania major glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0075 0.0509 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.0492 0.0891
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0049 0.0225 0.3905
Schistosoma mansoni survival motor neuron protein 0.0056 0.03 0.0054
Brugia malayi hypothetical protein 0.0142 0.1245 0.1878
Echinococcus granulosus survival motor neuron protein 1 0.0273 0.2694 0.3148
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0075 0.0509 0.0554
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0049 0.0225 0.0408
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0401 0.41 1
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0075 0.0509 0.0308
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0492 0.0288
Brugia malayi hypothetical protein 0.053 0.5522 1
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0075 0.0509 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0036 0.0087 0.1702
Brugia malayi hypothetical protein 0.0273 0.2694 0.463
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0093 0.071 0.0553
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.03 0.0084
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0093 0.071 0.0862
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0075 0.0509 0.5
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0075 0.0509 0.0308
Echinococcus multilocularis microtubule associated protein 2 0.0798 0.8463 0.8428
Schistosoma mansoni microtubule-associated protein tau 0.0798 0.8463 1
Schistosoma mansoni alkaline phosphatase 0.0179 0.1658 0.1709
Entamoeba histolytica glyceraldehyde-3-phosphate dehydrogenase, putative 0.0075 0.0509 0.5
Schistosoma mansoni hypothetical protein 0.0056 0.03 0.0054
Echinococcus granulosus alkaline phosphatase 0.0179 0.1658 0.1919
Loa Loa (eye worm) transcription factor SMAD2 0.0138 0.1205 0.2182
Mycobacterium ulcerans glyceraldehyde 3-phosphate dehydrogenase Gap 0.0075 0.0509 0.0037
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0093 0.071 0.0553
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.071 0.0496
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0049 0.0225 0.0217
Loa Loa (eye worm) voltage-dependent calcium channel 0.0032 0.0043 0.0078
Schistosoma mansoni alkaline phosphatase 0.0179 0.1658 0.1709
Echinococcus multilocularis dna polymerase eta 0.0052 0.0256 0.0031
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0075 0.0509 0.0308
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0074 0.0496 0.9739
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0075 0.0509 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0052 0.0256 0.4569
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0075 0.0509 1
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0052 0.0254 0.046
Loa Loa (eye worm) hypothetical protein 0.0049 0.0225 0.0408
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Brugia malayi TAR-binding protein 0.0073 0.0492 0.0449
Leishmania major DNA polymerase eta, putative 0.0052 0.0256 0.4007
Leishmania major glyceraldehyde-3-phosphate dehydrogenase-like protein 0.0049 0.0225 0.3275
Loa Loa (eye worm) calcium channel 0.0093 0.071 0.1286
Brugia malayi Glyceraldehyde 3-phosphate dehydrogenase 0.0075 0.0509 0.0481
Brugia malayi RNA binding protein 0.0073 0.0492 0.0449
Loa Loa (eye worm) hypothetical protein 0.0142 0.1245 0.2254
Mycobacterium ulcerans hydrolase/amidase 0.0278 0.2743 0.6235
Giardia lamblia Glyceraldehyde 3-phosphate dehydrogenase 0.0075 0.0509 1
Trypanosoma cruzi glyceraldehyde-3-phosphate dehydrogenase, putative 0.0049 0.0225 0.3905
Echinococcus granulosus intestinal type alkaline phosphatase 0.0179 0.1658 0.1919
Trypanosoma brucei DNA polymerase eta, putative 0.0052 0.0256 0.4569
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0075 0.0509 0.029
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.071 0.0496
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH2 0.0075 0.0509 1
Echinococcus granulosus dna polymerase eta 0.0052 0.0256 0.0253
Plasmodium vivax glyceraldehyde-3-phosphate dehydrogenase, putative 0.0075 0.0509 0.5
Plasmodium falciparum glyceraldehyde-3-phosphate dehydrogenase 0.0075 0.0509 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0492 0.0288
Echinococcus granulosus glyceraldehyde 3 phosphate dehydrogenase 0.0075 0.0509 0.0554
Loa Loa (eye worm) MH2 domain-containing protein 0.0138 0.1205 0.2182
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.0492 0.0449
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0093 0.071 0.0792
Loa Loa (eye worm) glyceraldehyde-3-phosphate dehydrogenase 0.0052 0.0254 0.046
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0179 0.1658 0.1466
Loa Loa (eye worm) hypothetical protein 0.053 0.5522 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0075 0.0509 1
Loa Loa (eye worm) glyceraldehyde 3-phosphate dehydrogenase 0.0049 0.0225 0.0408
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, cytosolic, putative 0.0075 0.0509 1
Echinococcus granulosus microtubule associated protein 2 0.0798 0.8463 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.071 0.1286
Schistosoma mansoni glyceraldehyde-3-phosphate dehydrogenase (phosphorylating) 0.0075 0.0509 0.0308
Loa Loa (eye worm) hypothetical protein 0.0142 0.1245 0.2254
Toxoplasma gondii transporter, cation channel family protein 0.0032 0.0043 0.0845
Loa Loa (eye worm) hypothetical protein 0.0052 0.0256 0.0464
Echinococcus multilocularis glyceraldehyde 3 phosphate dehydrogenase 0.0075 0.0509 0.029
Schistosoma mansoni voltage-gated cation channel 0.0093 0.071 0.0553
Toxoplasma gondii glyceraldehyde-3-phosphate dehydrogenase GAPDH1 0.0075 0.0509 1
Onchocerca volvulus Huntingtin homolog 0.0142 0.1245 1
Schistosoma mansoni hypothetical protein 0.0196 0.1842 0.1932
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, cytosolic 0.0075 0.0509 1
Echinococcus multilocularis alkaline phosphatase 0.0179 0.1658 0.1466
Trypanosoma brucei glyceraldehyde-3-phosphate dehydrogenase, putative 0.0049 0.0225 0.3905
Loa Loa (eye worm) hypothetical protein 0.0032 0.0043 0.0078
Echinococcus multilocularis survival motor neuron protein 1 0.0273 0.2694 0.2526
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0492 0.0288
Schistosoma mansoni hypothetical protein 0.0196 0.1842 0.1932
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0093 0.071 0.0792
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0093 0.071 0.0792
Loa Loa (eye worm) RNA binding protein 0.0073 0.0492 0.0891
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0179 0.1658 0.1919
Schistosoma mansoni hypothetical protein 0.0093 0.0711 0.0555
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.071 0.0496
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.071 0.0496
Schistosoma mansoni tar DNA-binding protein 0.0073 0.0492 0.0288
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0401 0.41 1
Echinococcus granulosus tar DNA binding protein 0.0073 0.0492 0.0533
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0179 0.1658 0.1466
Echinococcus granulosus geminin 0.0196 0.1842 0.2136
Echinococcus multilocularis geminin 0.0196 0.1842 0.1654
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Echinococcus multilocularis tar DNA binding protein 0.0073 0.0492 0.0273
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0179 0.1658 0.1466
Trypanosoma cruzi glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1
Onchocerca volvulus Huntingtin homolog 0.0142 0.1245 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0401 0.41 1
Loa Loa (eye worm) TAR-binding protein 0.0073 0.0492 0.0891
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.071 0.0496
Mycobacterium leprae Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0401 0.41 0.5
Brugia malayi MH2 domain containing protein 0.0138 0.1205 0.1802
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.071 0.0496
Chlamydia trachomatis glyceraldehyde-3-phosphate dehydrogenase 0.0075 0.0509 0.5
Loa Loa (eye worm) hypothetical protein 0.0273 0.2694 0.4879
Trypanosoma brucei glyceraldehyde 3-phosphate dehydrogenase, glycosomal 0.0075 0.0509 1
Echinococcus granulosus voltage dependent calcium channel 0.0093 0.071 0.0792
Trypanosoma cruzi DNA polymerase eta, putative 0.0036 0.0087 0.0937
Treponema pallidum glyceraldehyde 3-phosphate dehydrogenase (gap) 0.0075 0.0509 1
Trichomonas vaginalis glyceraldehyde 3-phosphate dehydrogenase, putative 0.0075 0.0509 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 550 nM Vasodilator activity was measured on rat aorta in the presence of guanylate cyclase methylene blue(MB). ChEMBL. 9876109
EC50 iGC (functional) = 940 nM Vasodilator activity was measured on rat aorta in the presence of ODQ. ChEMBL. 9876109
IC50 (binding) = 1500 nM Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
IC50 (binding) = 1500 nM Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
Ki (binding) = 670 nM Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
Ki (binding) = 670 nM Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
Nitric oxide (functional) = 13 % Percent nitric oxide release due to [Ca2+] channel blocking in rat ChEMBL. 9876109

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.