Detailed information for compound 990174

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 510.544 | Formula: C28H26N6O4
  • H donors: 2 H acceptors: 5 LogP: 2.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1cc(C)c2c(c1)n(CC(=O)Nc1ccc3c(c1)C[C@]1(C3)C(=O)NC(=O)N1C)c(=O)n2c1ccccn1
  • InChi: 1S/C28H26N6O4/c1-16-10-17(2)24-21(11-16)33(27(38)34(24)22-6-4-5-9-29-22)15-23(35)30-20-8-7-18-13-28(14-19(18)12-20)25(36)31-26(37)32(28)3/h4-12H,13-15H2,1-3H3,(H,30,35)(H,31,36,37)/t28-/m1/s1
  • InChiKey: LWULCMAYHDVXCU-MUUNZHRXSA-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
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0423 0.0423
Echinococcus multilocularis vesicular acetylcholine transporter 0.0491 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0423 0.0423
Echinococcus granulosus vesicular acetylcholine transporter 0.0491 1 0.5
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0491 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0423 0.0423
Schistosoma mansoni vesicular acetylcholine transporter 0.0491 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0423 0.0423
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0491 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 26 nM Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production ChEMBL. 18947992
IC50 (functional) = 426 nM Antagonist activity against human cloned CGRP receptor expressed in HEK93 cells assessed as inhibition of CGRP-induced cAMP production in presence of 50% human serum ChEMBL. 18947992
Ki (binding) = 4.3 nM Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK93 cells ChEMBL. 18947992

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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