Detailed information for compound 1664938

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 572.605 | Formula: C31H30F2N6O3
  • H donors: 3 H acceptors: 5 LogP: 1.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CN1C(=O)C2(CCCC2)NC[C@@]1(C)c1cc(F)cc(c1)F)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2c1cccn2
  • InChi: 1S/C31H30F2N6O3/c1-29(19-10-20(32)12-21(33)11-19)17-36-31(6-2-3-7-31)28(42)39(29)16-25(40)37-22-9-18-13-30(14-24(18)35-15-22)23-5-4-8-34-26(23)38-27(30)41/h4-5,8-12,15,36H,2-3,6-7,13-14,16-17H2,1H3,(H,37,40)(H,34,38,41)/t29-,30-/m0/s1
  • InChiKey: IDKKNSOZWQOAAS-KYJUHHDHSA-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 Starlite/ChEMBL References
Homo sapiens calcitonin receptor-like Starlite/ChEMBL References
Mus musculus calcitonin receptor-like Starlite/ChEMBL References
Rattus norvegicus Calcitonin gene-related peptide type 1 receptor Starlite/ChEMBL References
Homo sapiens receptor (G protein-coupled) activity modifying protein 3 Starlite/ChEMBL References
Homo sapiens receptor (G protein-coupled) activity modifying protein 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Calcitonin receptor-like protein seb-1 Get druggable targets OG5_133484 All targets in OG5_133484
Loa Loa (eye worm) pigment dispersing factor receptor c Get druggable targets OG5_133484 All targets in OG5_133484
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c calcitonin receptor-like 463 aa 434 aa 28.8 %
Loa Loa (eye worm) pigment dispersing factor receptor c Calcitonin gene-related peptide type 1 receptor   464 aa 434 aa 29.3 %
Loa Loa (eye worm) hypothetical protein Calcitonin gene-related peptide type 1 receptor   464 aa 421 aa 28.3 %
Onchocerca volvulus Pseudouridine-5 prime-monophosphatase homolog Calcitonin gene-related peptide type 1 receptor   464 aa 406 aa 29.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0254 0.4391 0.4391
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.0254 0.4391 1
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.0254 0.4391 1
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.0254 0.4391 1
Brugia malayi UDP-GlcNAc:a-6-D-mannoside b1,2-N-acetylglucosaminyltransferase II 0.0254 0.4391 0.4391
Brugia malayi latrophilin 2 splice variant baaae 0.0165 0.2024 0.2024
Schistosoma mansoni hypothetical protein 0.0165 0.2024 0.4609
Loa Loa (eye worm) hypothetical protein 0.0165 0.2024 0.2024
Loa Loa (eye worm) hypothetical protein 0.0241 0.4044 0.4044
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0465 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0241 0.4044 0.4044

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 26 ml/min.kg Clearance in mouse at 2 mg/kg, iv ChEMBL. 22607672
Fu (ADMET) = 35 % Fraction unbound in human plasma ChEMBL. 22607672
IC50 (functional) = 0.23 nM Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins in the absence of human serum ChEMBL. 22607672
IC50 (functional) = 0.34 nM Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins in the presence of 50% human serum ChEMBL. 22607672
IC50 (binding) > 20000 nM Inhibition of Iks ion channel by voltage clamp assay ChEMBL. 22607672
IC50 (binding) > 20000 nM Inhibition of NaV1.5 ion channel by voltage clamp assay ChEMBL. 22607672
IC50 (binding) > 20000 nM Inhibition of CaV1.2 ion channel by voltage clamp assay ChEMBL. 22607672
Kb (functional) = 0.15 nM Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins relative to control ChEMBL. 22607672
Kd (functional) = 9.84 Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins relative to control ChEMBL. 22607672
Ki (binding) = 0.052 nM Displacement of [125I]CGRP from CGRP receptor in human SK-N-MC cells after 3 hrs ChEMBL. 22607672
Ki (binding) = 0.64 nM Displacement of [125I]amylin from human AMY1 receptor expressed in COS7 cells after 3 hrs ChEMBL. 22607672
Ki (binding) = 17 nM Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs ChEMBL. 22607672
Ki (binding) = 19 nM Displacement of [125I]CGRP from mouse CGRP receptor ChEMBL. 22607672
Ki (binding) = 590 nM Displacement of [125I]adrenomedullin from human AM2 receptor expressed in HEK293 cells ChEMBL. 22607672
Ki (binding) = 1100 nM Displacement of [125I]amylin from human AMY3 receptor expressed in COS7 cells after 3 hrs ChEMBL. 22607672
Ki (binding) = 3200 nM Displacement of [125I]calcitonin from human CT receptor expressed in HEK293 cells ChEMBL. 22607672
Ki (binding) > 20000 nM Displacement of [125I]adrenomedullin from human AM1 receptor expressed in HEK293 cells ChEMBL. 22607672
Ki (binding) = 47 pM Displacement of [125I]CGRP from human recombinant CALCRL/RAMP1 receptor expressed in HEK293 cells after 3 hrs ChEMBL. 22607672

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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