Detailed information for compound 65071

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.485 | Formula: C27H25F4NO5
  • H donors: 1 H acceptors: 3 LogP: 4.71 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)[C@@H]1/C(=C/C(=O)c2ccc(cc2)F)/N=C(/C(=C(\OCC)/O)/[C@H]1c1ccccc1C(F)(F)F)C
  • InChi: 1S/C27H25F4NO5/c1-4-36-25(34)22-15(3)32-20(14-21(33)16-10-12-17(28)13-11-16)24(26(35)37-5-2)23(22)18-8-6-7-9-19(18)27(29,30)31/h6-14,23-24,34H,4-5H2,1-3H3/b20-14-,25-22+/t23-,24-/m1/s1
  • InChiKey: SCVBUKNRSNCNBR-NLBJRWGNSA-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
Rattus norvegicus Voltage-gated L-type calcium channel Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0108 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0064 0.2852 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.8138 0.7931
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.8138 0.7931
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.2557 0.173
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.8138 0.7931
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0097 0.8138 0.7931
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0107 0.9706 0.9706
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0097 0.8138 0.7931
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0097 0.8138 0.7931
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0107 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0064 0.2852 0.5
Loa Loa (eye worm) hypothetical protein 0.0097 0.8138 0.7931
Giardia lamblia Hypothetical protein 0.0064 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0108 1 1
Echinococcus multilocularis voltage dependent calcium channel 0.0097 0.8138 0.7931
Schistosoma mansoni 6-phosphofructokinase 0.0108 1 1
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0097 0.8138 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0064 0.2852 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0097 0.8138 0.7931
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0097 0.8138 0.7931
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0097 0.8138 0.7931
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0108 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.9706 0.9673
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0107 0.9706 0.9706
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0097 0.8138 0.7931
Mycobacterium ulcerans hypothetical protein 0.0064 0.2852 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0108 1 1
Onchocerca volvulus 0.0108 1 1
Loa Loa (eye worm) calcium channel 0.0097 0.8138 0.7931
Loa Loa (eye worm) hypothetical protein 0.0108 1 1
Schistosoma mansoni voltage-gated cation channel 0.0097 0.8138 0.7931
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0107 0.9706 0.9706
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0097 0.8138 0.7931

Activities

Activity type Activity value Assay description Source Reference
EC25 (functional) = 300 nM Concentration required to produce 25% increase in coronary flow ChEMBL. 2840504
EC25 (functional) > 300 nM Concentration required to produce 25% increase in intraventricular pressure(LV dp/dt) ChEMBL. 2840504
IC50 (binding) = 116.7 nM Inhibition of [3H]-nitrendipine binding to calcium channels in the rat brain. ChEMBL. 2840504
IC50 (binding) = 116.7 nM Inhibition of [3H]-nitrendipine binding to calcium channels in the rat brain. ChEMBL. 2840504
IC50 (functional) = 150 uM The compound was tested for inhibition of potassium depolarized Rabbit aorta ChEMBL. 2840504

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

1 literature reference was collected for this gene.

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