Detailed information for compound 1842599

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 562.099 | Formula: C32H36ClN3O4
  • H donors: 2 H acceptors: 3 LogP: 7.15 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCc1nc(c([nH]1)C1C(=C(C)NC(=C1C(=O)OCCCc1ccccc1)C)C(=O)OCCCc1ccccc1)Cl
  • InChi: 1S/C32H36ClN3O4/c1-4-25-35-29(30(33)36-25)28-26(31(37)39-19-11-17-23-13-7-5-8-14-23)21(2)34-22(3)27(28)32(38)40-20-12-18-24-15-9-6-10-16-24/h5-10,13-16,28,34H,4,11-12,17-20H2,1-3H3,(H,35,36)
  • InChiKey: VRYJJKQSNCNWMK-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
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
Loa Loa (eye worm) 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
Schistosoma japonicum expressed 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 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
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
Schistosoma japonicum Voltage-dependent P/Q-type calcium channel subunit alpha-1A, 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
Loa Loa (eye worm) 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
Schistosoma japonicum Voltage-dependent calcium channel type A subunit alpha-1, 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 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
Neospora caninum 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 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
Schistosoma japonicum Probable voltage-dependent R-type calcium channel subunit alpha-1E, 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
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 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: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 expressed protein 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
Trypanosoma brucei gambiense calcium channel protein, 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 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 voltage-gated cation 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
Echinococcus granulosus voltage dependent L type calcium channel subunit|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 alpha 1 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
Toxoplasma gondii 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
Loa Loa (eye worm) 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
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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus 60S acidic ribosomal protein P2 homolog Voltage-dependent L-type calcium channel subunit alpha-1C   169 aa 144 aa 24.3 %
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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0853 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0853 1 1
Toxoplasma gondii transporter, cation channel family protein 0.0049 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0207 0.1966 0.1966
Loa Loa (eye worm) hypothetical protein 0.0853 1 1
Schistosoma mansoni tyrosinase precursor 0.0207 0.1966 0.1966
Loa Loa (eye worm) hypothetical protein 0.0207 0.1966 0.1966
Loa Loa (eye worm) ShTK domain-containing protein 0.0207 0.1966 0.1966
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0853 1 1
Loa Loa (eye worm) ShTK domain-containing protein 0.0207 0.1966 0.1966
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0853 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0207 0.1966 0.1966
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0207 0.1966 0.1966
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0853 1 0.5
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0853 1 1
Schistosoma mansoni tyrosinase precursor 0.0207 0.1966 0.1966
Loa Loa (eye worm) tyrosinase 1 0.0207 0.1966 0.1966
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0853 1 1
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0769 0.8952 0.8952
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0853 1 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0853 1 1
Brugia malayi Common central domain of tyrosinase family protein 0.0207 0.1966 0.1966
Loa Loa (eye worm) hypothetical protein 0.0207 0.1966 0.1966
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0769 0.8952 0.8952
Brugia malayi ShTK domain containing protein 0.0207 0.1966 0.1966
Echinococcus multilocularis lysosomal protective protein 0.0853 1 1
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0207 0.1966 0.1966
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0853 1 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0853 1 1
Echinococcus granulosus lysosomal protective protein 0.0853 1 1
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0084 0.0444 0.0444

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 10.175 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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