Detailed information for compound 1123166

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.435 | Formula: C22H24N2O8
  • H donors: 1 H acceptors: 5 LogP: 3.03 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C=CC(=O)OC)NC(=C(C1c1cccc(c1)[N+](=O)[O-])C(=O)OCC)C
  • InChi: 1S/C22H24N2O8/c1-5-31-21(26)18-13(3)23-16(10-11-17(25)30-4)20(22(27)32-6-2)19(18)14-8-7-9-15(12-14)24(28)29/h7-12,19,23H,5-6H2,1-4H3
  • InChiKey: NFZXRMVDNPOQBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Voltage-gated L-type calcium channel alpha-1C subunit Starlite/ChEMBL References
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 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
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 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 Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative 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 Voltage-dependent calcium channel type A 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 ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B 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
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 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
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
Loa Loa (eye worm) 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
Trypanosoma congolense 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
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 japonicum expressed protein 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
Toxoplasma gondii hypothetical protein 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 Voltage-dependent P/Q-type calcium channel subunit alpha-1A, putative 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
Schistosoma mansoni high voltage-activated calcium channel Cav1 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
Echinococcus multilocularis voltage dependent L type calcium channel subunit 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
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, 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
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 japonicum expressed 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
Schistosoma mansoni high voltage-activated calcium channel Cav2A 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
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 calcium channel type D subunit alpha-1, putative 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
Trypanosoma cruzi Voltage-dependent calcium channel subunit, 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
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0186 0.7582 1
Onchocerca volvulus 0.0087 0.2606 1
Schistosoma mansoni voltage-gated cation channel 0.0186 0.7582 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0124 0.4455 0.4431
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0058
Loa Loa (eye worm) beta-lactamase 0.0037 0.0044 0.0058
Brugia malayi beta-lactamase family protein 0.0037 0.0044 0.0058
Brugia malayi beta-lactamase family protein 0.0037 0.0044 0.0058
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0498 0.0656
Loa Loa (eye worm) hypothetical protein 0.0087 0.2606 0.3437
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0044 1
Mycobacterium leprae Probable lipase LipE 0.0037 0.0044 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0058
Mycobacterium ulcerans aldehyde dehydrogenase 0.0124 0.4455 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0498 0.0656
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4517 0.5957
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0498 0.0656
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0498 0.0656
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0044 0.0099
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0058
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0186 0.7582 1
Brugia malayi RNA binding protein 0.0125 0.4517 0.5957
Loa Loa (eye worm) voltage-dependent calcium channel 0.0065 0.1466 0.1934
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0498 0.0656
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0044 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4517 0.5957
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0124 0.4455 0.5876
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0 0.5
Brugia malayi beta-lactamase 0.0037 0.0044 0.0058
Echinococcus granulosus geminin 0.0165 0.6511 0.8586
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0058
Echinococcus granulosus voltage dependent calcium channel 0.0186 0.7582 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0044 0.0058
Trichomonas vaginalis esterase, putative 0.0037 0.0044 1
Schistosoma mansoni hypothetical protein 0.0165 0.6511 0.8586
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0065 0.1466 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1072 0.1414
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0124 0.4455 0.5876
Toxoplasma gondii aldehyde dehydrogenase 0.0124 0.4455 1
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.2606 0.3437
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0044 0.0302
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0058
Mycobacterium ulcerans aldehyde dehydrogenase 0.0124 0.4455 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0186 0.7582 1
Toxoplasma gondii hypothetical protein 0.0057 0.1072 0.2406
Loa Loa (eye worm) calcium channel 0.0186 0.7582 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0186 0.7582 1
Mycobacterium ulcerans beta-lactamase 0.0037 0.0044 0.0099
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0044 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.2606 0.3437
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.1466 0.1934
Echinococcus granulosus voltage dependent calcium channel 0.0065 0.1466 0.1934
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4517 0.5957
Brugia malayi RNA recognition motif domain containing protein 0.0125 0.4517 0.5957
Toxoplasma gondii transporter, cation channel family protein 0.0065 0.1466 0.3291
Loa Loa (eye worm) TAR-binding protein 0.0125 0.4517 0.5957
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0186 0.7582 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0044 0.0058
Echinococcus granulosus tar DNA binding protein 0.0125 0.4517 0.5957
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0186 0.7582 1
Echinococcus multilocularis geminin 0.0165 0.6511 0.8586
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0044 0.0058
Loa Loa (eye worm) RNA binding protein 0.0125 0.4517 0.5957
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0044 0.0302
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.2606 0.3437
Toxoplasma gondii ABC1 family protein 0.0037 0.0044 0.0099
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0044 0.0058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0498 0.0656
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0186 0.7582 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0044 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0065 0.1466 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0498 0.0656
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0044 0.0302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0498 0.0656
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0044 0.0099
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.2606 0.3437
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0125 0.4517 0.5957
Schistosoma mansoni hypothetical protein 0.0165 0.6511 0.8586
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0186 0.7582 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0124 0.4455 1
Brugia malayi TAR-binding protein 0.0125 0.4517 0.5957
Schistosoma mansoni aldehyde dehydrogenase 0.0124 0.4455 0.5876
Echinococcus multilocularis voltage dependent calcium channel 0.0186 0.7582 1
Echinococcus multilocularis tar DNA binding protein 0.0125 0.4517 0.5957
Leishmania major hypothetical protein, conserved 0.0037 0.0044 0.0099
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4517 0.5957
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0124 0.4455 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0498 0.0656
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0044 0.5
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0037 0.0044 0.0099
Loa Loa (eye worm) hypothetical protein 0.0057 0.1072 0.1414
Mycobacterium ulcerans lipase LipD 0.0037 0.0044 0.0099
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0044 0.0058
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0044 0.0058
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0186 0.7582 1
Loa Loa (eye worm) hypothetical protein 0.0186 0.7582 1
Schistosoma mansoni tar DNA-binding protein 0.0125 0.4517 0.5957
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0044 0.0058
Schistosoma mansoni aldehyde dehydrogenase 0.0124 0.4455 0.5876
Echinococcus multilocularis voltage dependent calcium channel 0.0186 0.7582 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0186 0.7582 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 213 nM Antagonist activity at rat Cav1.3 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay ChEMBL. 20382537
IC50 (functional) = 313 nM Antagonist activity at rabbit Cav1.2 expressed in HEK293 cells assessed as inhibition of voltage pulse-induced calcium current by FLIPR calcium 4 assay ChEMBL. 20382537

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

No literature references available for this target.

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