Detailed information for compound 1835027

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 570.694 | Formula: C30H36F2N4O3S
  • H donors: 1 H acceptors: 3 LogP: 4.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N1CCC(CC1)N1Cc2ccccc2NC1=O)CC1SC(N(C1=O)CCC(C)(C)C)c1c(F)cccc1F
  • InChi: 1S/C30H36F2N4O3S/c1-30(2,3)13-16-35-27(38)24(40-28(35)26-21(31)8-6-9-22(26)32)17-25(37)34-14-11-20(12-15-34)36-18-19-7-4-5-10-23(19)33-29(36)39/h4-10,20,24,28H,11-18H2,1-3H3,(H,33,39)
  • InChiKey: NMHPDDYLBYLANZ-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
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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1564 0.5452 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1564 0.5452 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1564 0.5452 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1564 0.5452 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1564 0.5452 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1564 0.5452 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.17 uM Antagonist activity at CGRP receptor in human SK-N-MC cells assessed as inhibition of CGRP-stimulated cAMP production preincubated for 30 mins followed by CGRP addition measured after 3 hrs by beta-lactamase reporter gene-based FRET assay ChEMBL. 24405707
Ki (binding) = 0.059 uM Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cell membranes preincubated for 30 mins followed by radioligand addition measured after 2 hrs by liquid scintillation counting ChEMBL. 24405707

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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