Detailed information for compound 259721

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.421 | Formula: C21H22N4O8
  • H donors: 2 H acceptors: 5 LogP: 0.8 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CO/C(=C/1\C(=NC(=C(C1c1cccc(c1)OCc1[n+]([O-])onc1C(=O)N)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)12-6-5-7-13(8-12)32-9-14-18(19(22)26)24-33-25(14)29/h5-8,17,27H,9H2,1-4H3,(H2,22,26)/b20-15+
  • InChiKey: ZBTARPNSCPWCMV-HMMYKYKNSA-N  

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
Echinococcus multilocularis voltage dependent calcium channel type d subunit 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
Toxoplasma gondii transporter, cation channel family protein 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 type d subunit|voltage dependent calcium channel alpha 1 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 congolense Voltage-dependent calcium channel subunit, putative 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
Toxoplasma gondii hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum Voltage-dependent N-type calcium channel subunit alpha-1B, 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 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 calcium channel type D 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126791 All targets in OG5_126791
Neospora caninum hypothetical protein 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
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
Loa Loa (eye worm) hypothetical protein 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 L type calcium channel subunit 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
Echinococcus granulosus 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
Loa Loa (eye worm) voltage-dependent calcium channel 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
Schistosoma japonicum Voltage-dependent calcium channel type D subunit alpha-1, 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
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 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
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
Echinococcus multilocularis voltage dependent calcium channel 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
Schistosoma japonicum ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F subunit, 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
Trypanosoma brucei gambiense calcium channel protein, 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
Schistosoma japonicum expressed protein 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 P/Q-type calcium channel subunit alpha-1A, 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
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
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, putative 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
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.0154 0.1131 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0063 0.031 0.1424
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0154 0.1131 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0245 0.1963 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0135 0.0961 0.0854
Plasmodium vivax hypothetical protein, conserved 0.0135 0.0961 0.5
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0154 0.1131 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0154 0.1131 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0093 0.0584 0.0473
Echinococcus multilocularis conserved hypothetical protein 0.1127 0.9934 1
Loa Loa (eye worm) hypothetical protein 0.0154 0.1131 0.74
Loa Loa (eye worm) calcium channel 0.0093 0.0584 0.3818
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0154 0.1131 1
Loa Loa (eye worm) hypothetical protein 0.0135 0.0961 0.6287
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0135 0.0961 0.8496
Loa Loa (eye worm) voltage-dependent calcium channel 0.0032 0.0035 0.0231
Loa Loa (eye worm) hypothetical protein 0.0063 0.031 0.2027
Trypanosoma cruzi metacaspase, putative 0.0135 0.0961 0.8448
Echinococcus multilocularis caspase 3 0.0111 0.0744 0.0451
Echinococcus multilocularis caspase 8 0.0135 0.0961 0.0677
Loa Loa (eye worm) hypothetical protein 0.0093 0.0584 0.3818
Trypanosoma brucei Metacaspase-4 0.0135 0.0961 0.8448
Trypanosoma cruzi metacaspase 5, putative 0.0135 0.0961 0.8448
Brugia malayi hypothetical protein 0.0063 0.031 0.11
Trypanosoma cruzi metacaspase, putative 0.0135 0.0961 0.8448
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0135 0.0961 0.8496
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0135 0.0961 0.5856
Trypanosoma brucei metacaspase 0.0135 0.0961 0.8448
Loa Loa (eye worm) ATP-citrate synthase 0.0046 0.0159 0.1041
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.0584 0.0285
Trypanosoma cruzi metacaspase 5, putative 0.0135 0.0961 0.8448
Onchocerca volvulus Cell death protein 3 homolog 0.0197 0.1528 1
Plasmodium falciparum metacaspase 1 0.0135 0.0961 0.5
Plasmodium falciparum metacaspase-like protein 0.0135 0.0961 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0197 0.1528 0.1429
Toxoplasma gondii ATP-citrate lyase, putative 0.0046 0.0159 0.1407
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.0584 0.0285
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0093 0.0584 0.0285
Schistosoma mansoni caspase-7 (C14 family) 0.0245 0.1963 0.1868
Echinococcus granulosus caspase 3 0.0111 0.0744 0.3677
Plasmodium vivax metacaspase 1, putative 0.0135 0.0961 0.5
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0093 0.0584 0.0473
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0154 0.1131 0.7098
Trypanosoma brucei metacaspase MCA2 0.0135 0.0961 0.8448
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0093 0.0584 0.2845
Brugia malayi Cell death protein 3 precursor 0.0197 0.1528 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0093 0.0584 0.31
Trypanosoma brucei metacaspase MCA3 0.0135 0.0961 0.8448
Echinococcus granulosus caspase 0.0245 0.1963 1
Mycobacterium ulcerans hypothetical protein 0.0154 0.1131 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0093 0.0584 0.2845
Echinococcus multilocularis voltage dependent calcium channel 0.0093 0.0584 0.0285
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0154 0.1131 1
Echinococcus multilocularis conserved hypothetical protein 0.1127 0.9934 1
Loa Loa (eye worm) hypothetical protein 0.0197 0.1528 1
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0154 0.1131 1
Echinococcus multilocularis caspase 2 0.0197 0.1528 0.1266
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0154 0.1131 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0093 0.0584 0.2845
Toxoplasma gondii transporter, cation channel family protein 0.0032 0.0035 0.0313
Echinococcus granulosus caspase 8 0.0135 0.0961 0.4802
Trypanosoma cruzi metacaspase, putative 0.0135 0.0961 0.8448
Echinococcus granulosus caspase 2 0.0197 0.1528 0.7747
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0135 0.0961 0.8496
Schistosoma mansoni hypothetical protein 0.0063 0.031 0.0196
Schistosoma mansoni voltage-gated cation channel 0.0093 0.0584 0.0473
Trypanosoma brucei metacaspase 5, putative 0.0135 0.0961 0.8448
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0245 0.1963 0.1717
Echinococcus multilocularis caspase 0.0245 0.1963 0.1717
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.0584 0.0285
Trypanosoma cruzi metacaspase, putative 0.0135 0.0961 0.8448
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0093 0.0584 0.0285
Loa Loa (eye worm) hypothetical protein 0.0032 0.0035 0.0231
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0093 0.0584 0.2845
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0154 0.1131 0.5
Schistosoma mansoni caspase-3 (C14 family) 0.0245 0.1963 0.1868

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 1200 nM Vasodilator activity was measured on rat aorta in the presence of guanylate cyclase methylene blue(MB). ChEMBL. 9876109
EC50 iGC (functional) = 3700 nM Vasodilator activity was measured on rat aorta in the presence of ODQ. ChEMBL. 9876109
IC50 (binding) = 3600 nM Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
IC50 (binding) = 3600 nM Inhibitory concentration for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
Ki (binding) = 1600 nM Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
Ki (binding) = 1600 nM Binding affinity for L-type [Ca2+] channels was measured through displacement of [3H]-nitrendipine on rat cortex homogenates. ChEMBL. 9876109
Nitric oxide (functional) = 7.6 % 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.

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