Detailed information for compound 1815045

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 477.939 | Formula: C26H24ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 4.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1=C(C)NC(=C(C1c1nc[nH]c1Cl)C(=O)OCc1ccccc1)C)OCc1ccccc1
  • InChi: 1S/C26H24ClN3O4/c1-16-20(25(31)33-13-18-9-5-3-6-10-18)22(23-24(27)29-15-28-23)21(17(2)30-16)26(32)34-14-19-11-7-4-8-12-19/h3-12,15,22,30H,13-14H2,1-2H3,(H,28,29)
  • InChiKey: MJDKJNFUTZEALH-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Voltage-dependent L-type calcium channel subunit alpha-1C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus voltage dependent calcium channel 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) 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
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 alpha 1 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 ko:K04853 calcium channel, voltage-dependent, L type, alpha 1F 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
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 Voltage-dependent calcium channel subunit, 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 multilocularis voltage dependent calcium channel 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
Loa Loa (eye worm) hypothetical 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
Trypanosoma brucei gambiense calcium channel protein, 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
Trypanosoma congolense Voltage-dependent calcium channel subunit, 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
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 type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 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
Neospora caninum hypothetical 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
Loa Loa (eye worm) hypothetical protein 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 Muscle calcium channel subunit alpha-1, 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 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 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
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 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 granulosus voltage dependent 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
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 multilocularis voltage dependent L type calcium channel subunit 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 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 japonicum ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis sodium channel protein Voltage-dependent L-type calcium channel subunit alpha-1C   169 aa 145 aa 25.5 %
Schistosoma mansoni cd63 antigen-like Voltage-dependent L-type calcium channel subunit alpha-1C   169 aa 181 aa 22.1 %
Onchocerca volvulus 60S acidic ribosomal protein P2 homolog Voltage-dependent L-type calcium channel subunit alpha-1C   169 aa 144 aa 24.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Cyclin, N-terminal domain containing protein 0.0365 0.1961 0.2041
Chlamydia trachomatis biotin carboxylase 0.0448 0.2678 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0493 0.307 1
Schistosoma mansoni acetyl-CoA carboxylase 0.1296 1 1
Trichomonas vaginalis cyclins, putative 0.0138 0 0.5
Trichomonas vaginalis cyclin B, putative 0.0138 0 0.5
Mycobacterium ulcerans pyruvate carboxylase 0.0493 0.307 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1296 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.1296 1 1
Brugia malayi Carboxyl transferase domain containing protein 0.125 0.9608 1
Leishmania major acetyl-CoA carboxylase, putative 0.1296 1 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0938 0.6907 0.5
Trichomonas vaginalis cyclins, putative 0.0138 0 0.5
Trypanosoma brucei unspecified product 0.0324 0.161 0.161
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0176 0.0324 0.0324
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0176 0.0324 0.0564
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0493 0.307 0.307
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0176 0.0324 0.0564
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0493 0.307 0.307
Loa Loa (eye worm) hypothetical protein 0.0365 0.1961 0.2041
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0493 0.307 0.307
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0938 0.6907 0.5
Loa Loa (eye worm) hypothetical protein 0.0345 0.1791 0.1864
Echinococcus multilocularis G1:S specific cyclin D1 0.0365 0.1961 0.1961
Trypanosoma cruzi acetyl-CoA carboxylase 0.0802 0.5736 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0176 0.0324 0.0324
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0176 0.0324 0.0324
Trichomonas vaginalis cyclin A, putative 0.0138 0 0.5
Toxoplasma gondii pyruvate carboxylase 0.0493 0.307 0.2839
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0176 0.0324 0.0564
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0493 0.307 0.307
Leishmania major carboxylase, putative 0.0493 0.307 0.307
Trichomonas vaginalis cyclin B, putative 0.0138 0 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0493 0.307 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0176 0.0324 0.0324
Trichomonas vaginalis cyclin B, putative 0.0138 0 0.5
Schistosoma mansoni cyclin d 0.0365 0.1961 0.1961
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0493 0.307 0.307
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0493 0.307 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0493 0.307 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0176 0.0324 0.0324
Trichomonas vaginalis cyclin B, putative 0.0138 0 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0221 0.0716 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1296 1 1
Trichomonas vaginalis cyclins, putative 0.0138 0 0.5
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0493 0.307 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0493 0.307 0.5352
Schistosoma mansoni pyruvate carboxylase 0.0493 0.307 0.307
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0493 0.307 0.307
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0493 0.307 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0493 0.307 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0176 0.0324 0.0324
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1296 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0493 0.307 0.5352
Trichomonas vaginalis cyclins, putative 0.0138 0 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0493 0.307 0.307
Echinococcus granulosus G1:S specific cyclin D1 0.0365 0.1961 0.1961
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0221 0.0716 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.125 0.9608 1
Onchocerca volvulus 0.0138 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Anticonvulsant activity in Mus musculus NMRI (mouse) assessed as protection against pentylenetetrazole-induced seizures at 5 to 20 mg/kg, ip administered 30 min prior to pentylenetetrazole induction relative to vehicle-treated control ChEMBL. No reference
IC50 (binding) = 7.38 Inhibition of L-type calcium channel in Cavia porcellus (guinea pig) ileal SMC assessed as inhibition of 80 mM KCl-induced current ChEMBL. No reference

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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