Detailed information for compound 1050798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 377.522 | Formula: C24H31N3O
  • H donors: 1 H acceptors: 2 LogP: 5.91 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC(C(=O)NCc1ccc2c(c1)cnn2c1cccc(c1C)C)CCC
  • InChi: 1S/C24H31N3O/c1-5-8-20(9-6-2)24(28)25-15-19-12-13-23-21(14-19)16-26-27(23)22-11-7-10-17(3)18(22)4/h7,10-14,16,20H,5-6,8-9,15H2,1-4H3,(H,25,28)
  • InChiKey: HVOPXEDYTXZCJZ-UHFFFAOYSA-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 smoothened, frizzled class receptor References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis smoothened Get druggable targets OG5_134998 All targets in OG5_134998
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134998 All targets in OG5_134998
Echinococcus granulosus smoothened Get druggable targets OG5_134998 All targets in OG5_134998
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) glutaminase 0.0265 0.4834 0.4777
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.2683 0.5
Giardia lamblia Macrophage migration inhibitory factor 0.0524 1 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0157 0.0063
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0524 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0778 0.0677
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0778 0.1207
Schistosoma mansoni hypothetical protein 0.0031 0.0157 0.0087
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0375 0.0681
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0778 0.0677
Toxoplasma gondii hypothetical protein 0.0048 0.0499 0.0395
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0306 0.5658 0.561
Leishmania major mitochondrial DNA polymerase beta 0.0299 0.5511 0.5511
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0524 1 1
Schistosoma mansoni glutaminase 0.0265 0.4834 0.8515
Loa Loa (eye worm) hypothetical protein 0.0067 0.0878 0.0778
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0778 0.0677
Trichomonas vaginalis conserved hypothetical protein 0.0524 1 1
Brugia malayi RNA, U transporter 1 0.0082 0.1166 0.1069
Leishmania major macrophage migration inhibitory factor-like protein 0.0524 1 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0223 0.3999 0.3933
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0878 0.0778
Trichomonas vaginalis glutaminase, putative 0.0265 0.4834 0.4834
Echinococcus multilocularis smoothened 0.041 0.7732 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0375 0.0681
Loa Loa (eye worm) RNA binding protein 0.0062 0.0778 0.0677
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0778 0.1207
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0157 0.0049
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0778 0.0878
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0157 0.0063
Loa Loa (eye worm) glutaminase 2 0.0265 0.4834 0.4777
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0157 0.0049
Schistosoma mansoni hypothetical protein 0.0067 0.0878 0.1387
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.2363 0.4173
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0299 0.5511 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0524 1 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.2363 0.2363
Loa Loa (eye worm) hypothetical protein 0.0402 0.7563 0.7536
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0778 0.1207
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.15 0.1406
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0375 0.0494
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0778 0.1207
Loa Loa (eye worm) hypothetical protein 0.0031 0.0157 0.0049
Echinococcus granulosus smoothened 0.041 0.7732 1
Brugia malayi TAR-binding protein 0.0062 0.0778 0.0677
Echinococcus multilocularis GPCR, family 2 0.0031 0.0157 0.0063
Echinococcus multilocularis snurportin 1 0.0306 0.5658 0.7279
Plasmodium falciparum macrophage migration inhibitory factor 0.0524 1 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0223 0.3999 0.3933
Loa Loa (eye worm) hypothetical protein 0.0098 0.15 0.1406
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0157 0.0063
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0524 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.15 0.1406
Mycobacterium ulcerans glutaminase 0.0265 0.4834 1
Schistosoma mansoni hypothetical protein 0.0306 0.5658 1
Echinococcus granulosus snurportin 1 0.0306 0.5658 0.7279
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0778 0.1207
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0157 0.0063
Schistosoma mansoni hypothetical protein 0.0031 0.0157 0.0087
Schistosoma mansoni hypothetical protein 0.0031 0.0157 0.0087
Brugia malayi RNA binding protein 0.0062 0.0778 0.0677
Echinococcus granulosus GPCR family 2 0.0031 0.0157 0.0063
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.2363 0.4288
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0375 0.0681
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0559 0.1014
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0157 0.0049
Brugia malayi glutaminase DH11.1 0.0265 0.4834 0.4777
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0524 1 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.0778 0.0878
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 0.5511 1
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0524 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0299 0.5511 1
Schistosoma mansoni hypothetical protein 0.0031 0.0157 0.0087
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.15 0.1406

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.12 uM Inhibition of BODIPY-cyclopamine to Smo in human HEK293 Flag-Smo cells in presence of 2% FCS ChEMBL. 19540115

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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