Detailed information for compound 74455

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 604.866 | Formula: C37H56N4O3
  • H donors: 2 H acceptors: 2 LogP: 7.39 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)NCCN1CCCCC1)Cc1ccc(cc1)OCc1ccccc1)N(CC1CCCCC1)C)C
  • InChi: 1S/C37H56N4O3/c1-29(2)25-35(40(3)27-31-13-7-4-8-14-31)37(43)39-34(36(42)38-21-24-41-22-11-6-12-23-41)26-30-17-19-33(20-18-30)44-28-32-15-9-5-10-16-32/h5,9-10,15-20,29,31,34-35H,4,6-8,11-14,21-28H2,1-3H3,(H,38,42)(H,39,43)/t34-,35-/m0/s1
  • InChiKey: DOMCOHRWZKLEBX-PXLJZGITSA-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
Homo sapiens calcium channel, voltage-dependent, N type, alpha 1B subunit Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni voltage-gated cation 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
Toxoplasma gondii hypothetical protein 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 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 Cav1 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
Neospora caninum 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
Echinococcus granulosus voltage dependent calcium 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 Voltage-dependent calcium channel type A subunit alpha-1, 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
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
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 Cav2A 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 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
Trypanosoma cruzi 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 ko:K04344 calcium channel, voltage-dependent, P/Q type, alpha 1A 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
Loa Loa (eye worm) 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 calcium channel type A 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 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
Echinococcus multilocularis voltage dependent 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
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
Schistosoma japonicum Muscle calcium channel 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
Echinococcus granulosus 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
Echinococcus multilocularis 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 type d subunit|voltage dependent calcium channel alpha 1 Get druggable targets OG5_126791 All targets in OG5_126791
Schistosoma japonicum expressed protein 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
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0289 0.1444 0.1444
Mycobacterium tuberculosis Carboxylesterase LipT 0.0289 0.1444 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0289 0.1444 0.1085
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1712 1 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.1444 0.1085
Loa Loa (eye worm) hypothetical protein 0.1712 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0289 0.1444 0.5
Brugia malayi Carboxylesterase family protein 0.0289 0.1444 0.1085
Echinococcus multilocularis para nitrobenzyl esterase 0.0289 0.1444 0.1444
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0289 0.1444 0.1085
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0289 0.1444 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0116 0.0402 0.0402
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.0402 0.0402
Loa Loa (eye worm) hypothetical protein 0.0289 0.1444 0.1085
Loa Loa (eye worm) carboxylesterase 0.0289 0.1444 0.1085
Onchocerca volvulus 0.0289 0.1444 0.5
Brugia malayi Carboxylesterase family protein 0.0289 0.1444 0.1085
Echinococcus granulosus carboxylesterase 5A 0.1712 1 1
Echinococcus granulosus acetylcholinesterase 0.1712 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0289 0.1444 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0116 0.0402 0.0402
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.0402 0.0402
Onchocerca volvulus 0.0289 0.1444 0.5
Echinococcus multilocularis acetylcholinesterase 0.1712 1 1
Onchocerca volvulus 0.0289 0.1444 0.5
Echinococcus granulosus acetylcholinesterase 0.1712 1 1
Onchocerca volvulus 0.0289 0.1444 0.5
Echinococcus multilocularis neuroligin 0.0289 0.1444 0.1444
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0116 0.0402 0.0402
Echinococcus multilocularis carboxylesterase 5A 0.1712 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.0289 0.1444 0.1444
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0289 0.1444 0.1085
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.0402 0.0402
Loa Loa (eye worm) hypothetical protein 0.0289 0.1444 0.1085
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0116 0.0402 0.0402
Loa Loa (eye worm) hypothetical protein 0.1712 1 1
Loa Loa (eye worm) hypothetical protein 0.0289 0.1444 0.1085
Echinococcus granulosus BC026374 protein S09 family 0.0289 0.1444 0.1444
Loa Loa (eye worm) carboxylesterase 0.0289 0.1444 0.1085
Loa Loa (eye worm) hypothetical protein 0.0289 0.1444 0.1085
Onchocerca volvulus 0.0289 0.1444 0.5
Loa Loa (eye worm) hypothetical protein 0.0289 0.1444 0.1085
Brugia malayi hypothetical protein 0.0289 0.1444 0.1085
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0071 0.0129 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0289 0.1444 0.1085
Echinococcus granulosus neuroligin 0.0289 0.1444 0.1444
Brugia malayi Carboxylesterase family protein 0.0289 0.1444 0.1085
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0116 0.0402 0.0402
Loa Loa (eye worm) hypothetical protein 0.0289 0.1444 0.1085
Brugia malayi Carboxylesterase family protein 0.0289 0.1444 0.1085
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0116 0.0402 0.0402
Brugia malayi Carboxylesterase family protein 0.1712 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0289 0.1444 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0289 0.1444 0.1444
Schistosoma mansoni BC026374 protein (S09 family) 0.0289 0.1444 0.1085
Loa Loa (eye worm) carboxylesterase 0.1712 1 1
Echinococcus multilocularis acetylcholinesterase 0.1712 1 1
Schistosoma mansoni acetylcholinesterase 0.0289 0.1444 0.1085
Schistosoma mansoni gliotactin 0.0289 0.1444 0.1085
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0289 0.1444 0.1444
Loa Loa (eye worm) acetylcholinesterase 1 0.1712 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0289 0.1444 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0071 0.0129 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0116 0.0402 0.0402

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1 uM In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 microM nitrendipine ChEMBL. 10406647
IC50 (functional) = 1 uM In vitro antagonism of N-type voltage sensitive calcium channel in IMR-32 assay using fluorescent [Ca2+] indicator Indo-11 in the presence of 5 microM nitrendipine ChEMBL. 10406647

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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