Detailed information for compound 1842029

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.897 | Formula: C22H24ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 4.02 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=C(C)NC(=C(C1c1[nH]c(nc1Cl)CC)C(=O)OCc1ccccc1)C
  • InChi: 1S/C22H24ClN3O4/c1-5-15-25-19(20(23)26-15)18-16(21(27)29-4)12(2)24-13(3)17(18)22(28)30-11-14-9-7-6-8-10-14/h6-10,18,24H,5,11H2,1-4H3,(H,25,26)
  • InChiKey: DACSMGZMYHSVSW-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
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
Loa Loa (eye worm) hypothetical protein 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 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 L type calcium channel 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
Echinococcus granulosus 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
Echinococcus granulosus voltage dependent L type calcium channel subunit|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 granulosus 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
Trypanosoma brucei gambiense calcium channel protein, 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
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
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 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 N-type calcium channel subunit alpha-1B, 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 Cav2A 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
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
Neospora caninum hypothetical protein 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 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
Loa Loa (eye worm) 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
Schistosoma japonicum expressed protein 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 voltage-gated cation 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
Schistosoma japonicum expressed protein 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
Toxoplasma gondii 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
Loa Loa (eye worm) voltage-dependent calcium channel 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
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 ko:K04850 calcium channel, voltage-dependent, L type, alpha 1C subunit, putative 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
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 %
Onchocerca volvulus 60S acidic ribosomal protein P2 homolog Voltage-dependent L-type calcium channel subunit alpha-1C   169 aa 144 aa 24.3 %
Schistosoma mansoni cd63 antigen-like Voltage-dependent L-type calcium channel subunit alpha-1C   169 aa 181 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor E75 0.0126 0.0875 0.086
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0275 0.3728 0.3718
Schistosoma mansoni nuclear hormone receptor 0.0126 0.0875 0.2313
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Brugia malayi hypothetical protein 0.0149 0.1315 0.1301
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0081 0.0017 0.5
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0081 0.0017 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.0126 0.0875 0.086
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0126 0.0875 0.2313
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0275 0.3728 0.3718
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0275 0.3728 0.3718
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Brugia malayi Nuclear hormone receptor-like 1 0.0149 0.1315 0.1301
Plasmodium falciparum protein kinase 5 0.0081 0.0017 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0275 0.3728 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0126 0.0875 0.2313
Loa Loa (eye worm) hypothetical protein 0.0149 0.1315 0.1315
Trypanosoma brucei cdc2-related kinase 1 0.0081 0.0017 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0126 0.0875 0.1278
Echinococcus multilocularis ecdysone induced protein 78C 0.0275 0.3728 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Loa Loa (eye worm) steroid hormone receptor 0.0581 0.9586 0.9586
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0275 0.3728 0.3728
Echinococcus granulosus ecdysone induced protein 78C 0.0275 0.3728 0.5527
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0275 0.3728 0.3718
Loa Loa (eye worm) hypothetical protein 0.0275 0.3728 0.3728
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0126 0.0875 0.2313
Loa Loa (eye worm) hypothetical protein 0.0275 0.3728 0.3728
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0275 0.3728 1
Loa Loa (eye worm) hypothetical protein 0.0149 0.1315 0.1315
Loa Loa (eye worm) hypothetical protein 0.0149 0.1315 0.1315
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Trypanosoma cruzi cdc2-related kinase 3 0.0081 0.0017 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0275 0.3728 0.3728
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0275 0.3728 1
Giardia lamblia Kinase, CMGC CDK 0.0081 0.0017 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0081 0.0017 0.5
Brugia malayi hypothetical protein 0.0126 0.0875 0.086
Echinococcus granulosus FTZ F1 alpha 0.0275 0.3728 0.5527
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0126 0.0875 0.0875
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0275 0.3728 0.3728
Brugia malayi hypothetical protein 0.0126 0.0875 0.086
Loa Loa (eye worm) hypothetical protein 0.0275 0.3728 0.3728
Trichomonas vaginalis CMGC family protein kinase 0.0081 0.0017 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0275 0.3728 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0275 0.3728 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0275 0.3728 0.5527
Brugia malayi nuclear receptor RXR 0.0149 0.1315 0.1301
Brugia malayi Steroid receptor seven-up type 2 0.0275 0.3728 0.3718
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0275 0.3728 0.3718
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0275 0.3728 0.3127
Entamoeba histolytica cell division protein kinase 2, putative 0.0081 0.0017 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0126 0.0875 0.1278
Schistosoma mansoni nuclear hormone receptor 0.0275 0.3728 1
Brugia malayi orphan nuclear receptor NR2E1 0.0126 0.0875 0.086
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0149 0.1315 0.3498
Brugia malayi tailless protein 0.0126 0.0875 0.086
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0275 0.3728 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0081 0.0017 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Loa Loa (eye worm) hypothetical protein 0.0275 0.3728 0.3728
Onchocerca volvulus Bile acid receptor homolog 0.0603 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0275 0.3728 0.3718
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0275 0.3728 0.5527
Schistosoma mansoni thyroid hormone receptor 0.0275 0.3728 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0275 0.3728 0.3718
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0149 0.1315 0.1315
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0126 0.0875 0.2313
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0275 0.3728 1
Loa Loa (eye worm) nuclear hormone receptor 0.0126 0.0875 0.0875
Schistosoma mansoni coup transcription factor 0.0275 0.3728 1
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Trypanosoma brucei cdc2-related kinase 3 0.0081 0.0017 0.5
Brugia malayi nuclear receptor NHR-88 0.0275 0.3728 0.3718
Trypanosoma cruzi cdc2-related kinase 1 0.0081 0.0017 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0275 0.3728 0.3728
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0275 0.3728 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0275 0.3728 0.3127
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0275 0.3728 1
Brugia malayi nuclear receptor NHR-67 0.0126 0.0875 0.086
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0081 0.0017 0.0017
Schistosoma mansoni nuclear receptor nhr-48 0.0126 0.0875 0.2313
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0126 0.0875 0.2313
Onchocerca volvulus 0.0275 0.3728 0.3127
Schistosoma mansoni RAR-like nuclear receptor 0.0275 0.3728 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0126 0.0875 0.086
Loa Loa (eye worm) hypothetical protein 0.0603 1 1
Schistosoma mansoni nuclear receptor 0.0126 0.0875 0.2313
Brugia malayi nuclear hormone receptor family member nhr-6 0.0126 0.0875 0.086
Plasmodium vivax protein kinase Crk2 0.0081 0.0017 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Schistosoma mansoni zinc finger protein 0.0126 0.0875 0.2313
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0275 0.3728 0.3728
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0275 0.3728 1
Brugia malayi nuclear hormone receptor 0.0126 0.0875 0.086
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0275 0.3728 0.5527
Loa Loa (eye worm) DR-78 0.0126 0.0875 0.0875
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0126 0.0875 0.2313
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0275 0.3728 0.3718
Brugia malayi Nuclear hormone receptor-like 1 0.0149 0.1315 0.1301
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0275 0.3728 0.3718
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0275 0.3728 0.3718
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Brugia malayi ecdysone receptor 0.0126 0.0875 0.086
Brugia malayi conserved hypotetical protein 0.0126 0.0875 0.086
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0081 0.0017 0.0017
Brugia malayi Nuclear hormone receptor E75 0.0126 0.0875 0.086
Brugia malayi nuclear receptor RXR 0.0126 0.0875 0.086
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Schistosoma mansoni nuclear hormone receptor 0.0126 0.0875 0.2313
Trypanosoma cruzi cdc2-related kinase 3 0.0081 0.0017 0.5
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Loa Loa (eye worm) hypothetical protein 0.0275 0.3728 0.3728
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0149 0.1315 0.1933
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0275 0.3728 0.3718
Brugia malayi hypothetical protein 0.0149 0.1315 0.1301
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0126 0.0875 0.1278
Brugia malayi Nuclear hormone receptor-like 1 0.0275 0.3728 0.3718
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0149 0.1315 0.3498
Echinococcus granulosus nuclear receptor nhr 48 0.0126 0.0875 0.1278
Echinococcus multilocularis thyroid hormone receptor alpha 0.0275 0.3728 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0275 0.3728 0.5527
Schistosoma mansoni nuclear receptor 0.0126 0.0875 0.2313
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0275 0.3728 0.3728
Echinococcus granulosus thyroid hormone receptor alpha 0.0432 0.6732 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0275 0.3728 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0275 0.3728 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0126 0.0875 0.0875
Brugia malayi steroid hormone receptor 0.0581 0.9586 0.9585
Brugia malayi nuclear hormone receptor 0.0275 0.3728 0.3718
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0081 0.0017 0.0017
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0275 0.3728 0.3718
Brugia malayi photoreceptor-specific nuclear receptor 0.0275 0.3728 0.3718
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0126 0.0875 0.2313
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Schistosoma mansoni steroid hormone receptor ad4bp 0.0275 0.3728 1
Loa Loa (eye worm) hypothetical protein 0.0275 0.3728 0.3728
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0275 0.3728 0.3718
Loa Loa (eye worm) hypothetical protein 0.0275 0.3728 0.3728
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0081 0.0017 0.5
Loa Loa (eye worm) hypothetical protein 0.0149 0.1315 0.1315
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0275 0.3728 0.5527
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0149 0.1315 0.3498
Trichomonas vaginalis CMGC family protein kinase 0.0081 0.0017 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0275 0.3728 0.5527
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0275 0.3728 0.5527
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0275 0.3728 0.3728
Loa Loa (eye worm) hypothetical protein 0.0149 0.1315 0.1315
Loa Loa (eye worm) hypothetical protein 0.0126 0.0875 0.0875
Schistosoma mansoni thyroid hormone receptor 0.0275 0.3728 1
Trypanosoma cruzi cdc2-related kinase 1 0.0081 0.0017 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0275 0.3728 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0275 0.3728 1
Giardia lamblia Kinase, CMGC CDK 0.0081 0.0017 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0126 0.0875 0.2313
Echinococcus granulosus Nuclear hormone receptor HR96 0.0126 0.0875 0.1278
Brugia malayi nuclear receptor NHR-88 0.0126 0.0875 0.086

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8.757 Inhibition of calcium channel in Cavia porcellus (guinea pig) ileum assessed as inhibition of KCl-induced contraction 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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