Detailed information for compound 1246308

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.659 | Formula: C34H34N4O2
  • H donors: 1 H acceptors: 4 LogP: 5.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C(C)(C)C)N(C[C@@H]1CCc2c1cccc2)Cc1ccc2c(c1)cc1c(n2)C[C@]2(C1)C(=O)Nc1c2cccn1
  • InChi: 1S/C34H34N4O2/c1-33(2,3)32(40)38(20-23-12-11-22-7-4-5-8-26(22)23)19-21-10-13-28-24(15-21)16-25-17-34(18-29(25)36-28)27-9-6-14-35-30(27)37-31(34)39/h4-10,13-16,23H,11-12,17-20H2,1-3H3,(H,35,37,39)/t23-,34-/m0/s1
  • InChiKey: BVIMNXCPSGSFBX-HUBRWUETSA-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
Entamoeba histolytica type A flavoprotein, putative 0.0518 0.3033 0.5
Onchocerca volvulus 0.0154 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0836 0.5684 0.5684
Brugia malayi flavodoxin family protein 0.0518 0.3033 0.3033
Chlamydia trachomatis sulfite reductase 0.0836 0.5684 1
Loa Loa (eye worm) flavodoxin family protein 0.0518 0.3033 0.3033
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.1354 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0672 0.4316 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.1354 1 1
Brugia malayi FAD binding domain containing protein 0.0836 0.5684 0.5684
Echinococcus granulosus NADPH cytochrome P450 reductase 0.1354 1 1
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0518 0.3033 0.3033
Leishmania major cytochrome P450 reductase, putative 0.12 0.8717 0.8717
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.1354 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.12 0.8717 1
Mycobacterium tuberculosis Possible electron transfer protein FdxB 0.0154 0 0.5
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0518 0.3033 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1354 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0672 0.4316 1
Mycobacterium tuberculosis Possible oxygenase 0.0154 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1354 1 1
Brugia malayi FAD binding domain containing protein 0.1354 1 1
Plasmodium vivax hypothetical protein, conserved 0.0518 0.3033 0.3033
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.1354 1 1
Leishmania major hypothetical protein, conserved 0.0518 0.3033 0.3033
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0518 0.3033 0.3033
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.1354 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0518 0.3033 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.1354 1 1
Schistosoma mansoni diflavin oxidoreductase 0.0672 0.4316 0.4316
Loa Loa (eye worm) FAD binding domain-containing protein 0.1354 1 1
Leishmania major p450 reductase, putative 0.1354 1 1
Mycobacterium tuberculosis Hypothetical oxidoreductase 0.0154 0 0.5
Schistosoma mansoni cytochrome P450 reductase 0.1354 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0518 0.3033 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0682 0.4402 0.4402
Mycobacterium tuberculosis Probable monooxygenase 0.0154 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0518 0.3033 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.1354 1 1
Trypanosoma cruzi p450 reductase, putative 0.1354 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0518 0.3033 0.3033
Trypanosoma cruzi cytochrome P450 reductase, putative 0.1354 1 1
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0518 0.3033 0.3033
Mycobacterium tuberculosis Probable oxidoreductase 0.0154 0 0.5
Giardia lamblia Hypothetical protein 0.12 0.8717 1
Plasmodium vivax flavodoxin domain containing protein 0.12 0.8717 0.8717
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0518 0.3033 0.3033
Echinococcus multilocularis methionine synthase reductase 0.0836 0.5684 0.5684
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.12 0.8717 0.8159
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.1354 1 1
Loa Loa (eye worm) hypothetical protein 0.1354 1 1
Trichomonas vaginalis sulfite reductase, putative 0.1354 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.1354 1 1
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0836 0.5684 0.5684
Echinococcus granulosus methionine synthase reductase 0.0836 0.5684 0.5684
Treponema pallidum flavodoxin 0.0518 0.3033 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.1354 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0518 0.3033 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.1354 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.11 nM Displacement of [125I]hCGRP from human cloned CGRP receptor expressed in HEK293 cells ChEMBL. 20850973

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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