Detailed information for compound 1765194

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 500.946 | Formula: C26H26ClFN2O5
  • H donors: 0 H acceptors: 4 LogP: 4.61 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1cccc(c1)CCOC(=O)[C@H]1CC[C@H](C1)N1C(=O)CC(=O)N(C1=O)CCc1cccc(c1)Cl
  • InChi: 1S/C26H26ClFN2O5/c27-20-5-1-3-17(13-20)9-11-29-23(31)16-24(32)30(26(29)34)22-8-7-19(15-22)25(33)35-12-10-18-4-2-6-21(28)14-18/h1-6,13-14,19,22H,7-12,15-16H2/t19-,22+/m0/s1
  • InChiKey: MXDYXHKBYFGBDF-SIKLNZKXSA-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
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
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
Trypanosoma brucei gambiense calcium channel protein, 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 D 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 Muscle calcium channel subunit alpha-1, 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
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
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
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: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 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 type d subunit 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
Neospora caninum hypothetical protein 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 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|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
Loa Loa (eye worm) 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
Echinococcus multilocularis voltage dependent L type calcium channel 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
Schistosoma japonicum Voltage-dependent calcium channel type A 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
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
Trypanosoma brucei Voltage-dependent calcium channel 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 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 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 japonicum ko:K04849 calcium channel, voltage-dependent, N type, alpha 1B subunit, 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
Echinococcus granulosus voltage dependent calcium channel 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 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 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
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 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 cathepsin L-like protease 0.0283 1 0.5
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0146 0.2757 0.2757
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Echinococcus granulosus voltage dependent calcium channel 0.0186 0.4886 0.294
Onchocerca volvulus 0.0283 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0146 0.2757 0.2757
Onchocerca volvulus Cathepsin F homolog 0.0283 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.5061 0.5061
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Trypanosoma cruzi cysteine proteinase, putative 0.0146 0.2757 0.2757
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0186 0.4886 0.4886
Leishmania major cathepsin L-like protease 0.0283 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0283 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0189 0.5061 0.5061
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0186 0.4886 0.4886
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Leishmania major cathepsin L-like protease 0.0283 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Brugia malayi cathepsin L-like precursor 0.0189 0.5061 0.5061
Entamoeba histolytica cysteine protease, putative 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0189 0.5061 0.3182
Leishmania major cathepsin L-like protease 0.0283 1 0.5
Brugia malayi Cathepsin L-like precursor 0.0189 0.5061 0.5061
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0146 0.2757 0.2757
Leishmania major cathepsin L-like protease 0.0283 1 0.5
Onchocerca volvulus 0.0283 1 1
Plasmodium vivax vivapain-2 0.0283 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Plasmodium vivax unspecified product 0.0146 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Plasmodium vivax vivapain-2 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Brugia malayi Cathepsin L-like precursor 0.0283 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0283 1 1
Trypanosoma cruzi cysteine protease, putative 0.0146 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0146 0.2757 0.2757
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0186 0.4886 0.294
Echinococcus multilocularis voltage dependent calcium channel 0.0186 0.4886 0.294
Onchocerca volvulus Cathepsin L homolog 0.0283 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0186 0.4886 0.294
Loa Loa (eye worm) hypothetical protein 0.0189 0.5061 0.5061
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0186 0.4886 0.294
Toxoplasma gondii cathepsin CPL 0.0283 1 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0186 0.4886 0.294
Onchocerca volvulus 0.0283 1 1
Brugia malayi Cathepsin L-like precursor 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Schistosoma mansoni voltage-gated cation channel 0.0186 0.4886 0.4886
Onchocerca volvulus 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0189 0.5061 0.5061
Trypanosoma cruzi cysteine peptidase, putative 0.0283 1 1
Loa Loa (eye worm) hypothetical protein 0.0283 1 1
Onchocerca volvulus 0.0283 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0283 1 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0186 0.4886 0.294
Schistosoma mansoni cathepsin F (C01 family) 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0283 1 1
Echinococcus granulosus cathepsin l1 0.0189 0.5061 0.3182
Loa Loa (eye worm) ctsf protein 0.0283 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0283 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0283 1 1
Plasmodium vivax vivapain-3 0.0146 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0186 0.4886 0.4886
Brugia malayi Cathepsin L-like precursor 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Brugia malayi Cathepsin L-like precursor 0.0189 0.5061 0.5061
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0146 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0283 1 1
Brugia malayi Cathepsin L-like precursor 0.0283 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0283 1 1
Plasmodium vivax vivapain-1 0.0146 0.2757 0.2757
Trypanosoma cruzi cysteine peptidase, putative 0.0283 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0146 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0283 1 1
Loa Loa (eye worm) calcium channel 0.0186 0.4886 0.4886
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0189 0.5061 0.3182
Loa Loa (eye worm) hypothetical protein 0.0186 0.4886 0.4886
Echinococcus multilocularis voltage dependent calcium channel 0.0186 0.4886 0.294
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0283 1 1
Loa Loa (eye worm) cysteine protease 0.0283 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0283 1 1
Echinococcus multilocularis cysteine protease 0.0283 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0283 1 1
Leishmania major cathepsin L-like protease 0.0283 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0283 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0189 0.5061 0.3182
Trypanosoma cruzi cruzipain precursor, putative 0.0283 1 1
Echinococcus multilocularis cysteine protease 0.0283 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0146 0.2757 0.2757
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0283 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0189 0.5061 0.5061
Leishmania major cysteine peptidase A (CPA) 0.0283 1 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0186 0.4886 0.294
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0283 1 1
Loa Loa (eye worm) fibroinase 0.0283 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0189 0.5061 0.5061
Echinococcus granulosus cathepsin l1 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Onchocerca volvulus Cathepsin L homolog 0.0283 1 1
Leishmania major cathepsin L-like protease 0.0283 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0283 1 1
Leishmania major cathepsin L-like protease 0.0283 1 0.5
Echinococcus multilocularis cathepsin L cysteine protease 0.0283 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0146 0.2757 0.2757
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0283 1 1
Brugia malayi Cathepsin L-like precursor 0.0283 1 1
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0186 0.4886 0.294

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.7 uM Antagonist activity at rabbit CaV1.2alpha1C transfected in HEK293 cells by FLIPR assay ChEMBL. 23651412
IC50 (binding) = 9.7 uM Antagonist activity at rat CaV1.3alpha1D transfected in HEK293 cells by FLIPR assay ChEMBL. 23651412

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.

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