Detailed information for compound 1624842

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 648.756 | Formula: C32H44N10O5
  • H donors: 3 H acceptors: 7 LogP: 2.95 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)N1Cc2ccccc2NC1=O)C[C@@H](C(=O)N1CCC(CC1)N1CCCCC1)Nc1nc(C)c(c(n1)N)[N+](=O)[O-]
  • InChi: 1S/C32H44N10O5/c1-21-28(42(46)47)29(33)37-31(34-21)35-26(30(44)40-17-9-23(10-18-40)38-13-5-2-6-14-38)19-27(43)39-15-11-24(12-16-39)41-20-22-7-3-4-8-25(22)36-32(41)45/h3-4,7-8,23-24,26H,2,5-6,9-20H2,1H3,(H,36,45)(H3,33,34,35,37)/t26-/m0/s1
  • InChiKey: UFUJOVPUOUSFQQ-SANMLTNESA-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
Homo sapiens calcitonin receptor-like 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c calcitonin receptor-like 461 aa 434 aa 28.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0476 0.3254 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0476 0.3254 0.5
Loa Loa (eye worm) hypothetical protein 0.0476 0.3254 0.3254
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1339 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1339 1 1
Echinococcus granulosus zinc finger protein Ran binding 0.0476 0.3254 0.1455
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0476 0.3254 0.5
Loa Loa (eye worm) hypothetical protein 0.0476 0.3254 0.3254
Schistosoma mansoni hypothetical protein 0.1339 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0476 0.3254 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0476 0.3254 0.3254
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1339 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1339 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0476 0.3254 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0476 0.3254 0.3254
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0476 0.3254 0.5
Chlamydia trachomatis DNA topoisomerase I 0.1339 1 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0476 0.3254 0.5
Brugia malayi SWIB/MDM2 domain containing protein 0.1339 1 1
Schistosoma mansoni hypothetical protein 0.1339 1 1
Leishmania major hypothetical protein, conserved 0.0476 0.3254 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1339 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0476 0.3254 0.5
Leishmania major hypothetical protein, conserved 0.0476 0.3254 0.5
Brugia malayi brahma associated protein 60 kDa 0.1339 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.1339 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.1339 1 1
Onchocerca volvulus 0.1339 1 1
Brugia malayi YY1-associated factor 2 0.0476 0.3254 0.3254
Trichomonas vaginalis conserved hypothetical protein 0.1339 1 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1339 1 1
Loa Loa (eye worm) brahma associated protein 0.1339 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1339 1 1
Leishmania major hypothetical protein, conserved 0.0476 0.3254 0.5
Leishmania major hypothetical protein, conserved 0.0476 0.3254 0.5
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0476 0.3254 0.1455
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1339 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0476 0.3254 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0476 0.3254 0.5
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0476 0.3254 0.1455
Echinococcus granulosus ring and YY1 binding protein 0.0476 0.3254 0.1455
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1339 1 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0476 0.3254 0.5
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0476 0.3254 0.1455
Plasmodium vivax hypothetical protein, conserved 0.1339 1 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0476 0.3254 0.5
Echinococcus multilocularis ring and YY1 binding protein 0.0476 0.3254 0.1455
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0476 0.3254 0.3254
Trypanosoma brucei hypothetical protein, conserved 0.0476 0.3254 0.5
Schistosoma mansoni hypothetical protein 0.1339 1 1
Chlamydia trachomatis SWIB complex protein 0.1339 1 0.5
Schistosoma mansoni brg-1 associated factor 0.1339 1 1
Echinococcus multilocularis zinc finger protein Ran binding 0.0476 0.3254 0.1455
Leishmania major hypothetical protein, conserved 0.0476 0.3254 0.5
Loa Loa (eye worm) hypothetical protein 0.0476 0.3254 0.3254
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1339 1 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0476 0.3254 0.1455
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0476 0.3254 0.3254
Loa Loa (eye worm) hypothetical protein 0.0476 0.3254 0.3254
Trypanosoma cruzi hypothetical protein, conserved 0.0476 0.3254 0.5
Loa Loa (eye worm) hypothetical protein 0.0476 0.3254 0.3254

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 80 nM Displacement of [125]CGRP from human CGRP receptor expressed in human SK-N-MC cell membrane after 2 hrs by scintillation counting ChEMBL. 22429471

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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