Detailed information for compound 1823558

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 465.589 | Formula: C29H31N5O
  • H donors: 2 H acceptors: 3 LogP: 5.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1ccccc1)Cc1ccc(c(c1)NC(=O)c1ccc(cc1)Nc1ncc(c(n1)C)C)C
  • InChi: 1S/C29H31N5O/c1-20-10-11-24(19-34(4)18-23-8-6-5-7-9-23)16-27(20)33-28(35)25-12-14-26(15-13-25)32-29-30-17-21(2)22(3)31-29/h5-17H,18-19H2,1-4H3,(H,33,35)(H,30,31,32)
  • InChiKey: SFYPLSWPSMHSEJ-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
Mus musculus sonic hedgehog Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06224 hedgehog, putative Get druggable targets OG5_131225 All targets in OG5_131225

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
Onchocerca volvulus 0.0026 0.0758 0.0847
Plasmodium vivax tyrosine kinase-like protein, putative 0.0026 0.0758 0.5
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0016 0.012
Echinococcus granulosus liprin alpha 2 0.0026 0.0758 0.0759
Trichomonas vaginalis inversin, putative 0.0004 0.0001 0.0011
Brugia malayi hypothetical protein 0.0026 0.0758 0.0766
Giardia lamblia Kinase, NEK-frag 0.0004 0.000000096934 0.0001
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0001 0.0011
Giardia lamblia Kinase, NEK 0.0004 0.000000096934 0.0001
Loa Loa (eye worm) hypothetical protein 0.0004 0.000000096934 0.00000010649
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Echinococcus granulosus Desert hedgehog protein 0.0226 0.7668 0.7679
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Brugia malayi sterile alpha and TIR motif containing protein 1 isoform a 0.0026 0.0758 0.0766
Giardia lamblia Kinase, NEK 0.0004 0.0014 1
Entamoeba histolytica zinc finger protein, putative 0.0042 0.1308 1
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0042 0.1308 1
Trichomonas vaginalis protein phosphatase 1 regulatory subunit 12B, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Schistosoma mansoni lar interacting protein (lip)-related protein 0.0026 0.0758 0.0758
Brugia malayi Uncoordinated protein 44 0.0004 0.0001 0.0002
Echinococcus granulosus tankyrase 0.0293 0.9986 1
Brugia malayi Liprin-alpha 2 0.0026 0.0758 0.0766
Loa Loa (eye worm) hypothetical protein 0.0026 0.0758 0.0833
Entamoeba histolytica hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis c2h2 zinc finger protein, putative 0.0026 0.0758 0.5796
Echinococcus granulosus 26S proteasome non ATPase regulatory subunit 10 0.0004 0.0001 0.0001
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0004 0.000000096934 0.0000007409
Echinococcus granulosus poly ADP ribose polymerase 1 0.0042 0.1308 0.131
Toxoplasma gondii Tyrosine kinase-like (TKL) protein 0.0026 0.0758 0.5796
Trichomonas vaginalis ankyrin, putative 0.0004 0.0016 0.012
Echinococcus multilocularis stromal interaction molecule 1 0.0026 0.0758 0.0759
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trypanosoma brucei poly(adp-ribose) polymerase 0.0042 0.1308 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.000000096934 0.00000010649
Trichomonas vaginalis E3 ubiquitin protein ligase, putative 0.0004 0.0001 0.0011
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0042 0.1308 1
Echinococcus multilocularis sterile alpha and tir motif containing protein 0.0026 0.0758 0.0759
Loa Loa (eye worm) hypothetical protein 0.0004 0.0016 0.0017
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Echinococcus multilocularis ankyrin repeat domain containing protein 6 0.0004 0.000000096934 0.000000097072
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0014 0.0109
Onchocerca volvulus 0.0026 0.0758 0.0847
Brugia malayi Neurabin protein 1 0.0026 0.0758 0.0766
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Brugia malayi Patatin-like phospholipase family protein 0.0004 0.0014 0.0014
Schistosoma mansoni ga binding protein beta chain (transcription factor e4tf1-47) 0.0004 0.000000096934 0.000000096934
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Loa Loa (eye worm) hypothetical protein 0.0004 0.000000096934 0.00000010649
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Schistosoma mansoni hypothetical protein 0.0165 0.5548 0.5548
Trichomonas vaginalis ankyrin repeat-rich membrane-spanning protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ion channel nompc, putative 0.0004 0.0001 0.0011
Loa Loa (eye worm) hypothetical protein 0.0004 0.000000096934 0.00000010649
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0004 0.000000096934 0.0000007409
Loa Loa (eye worm) hypothetical protein 0.0222 0.7519 0.826
Echinococcus multilocularis tankyrase 0.0293 0.9986 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Loa Loa (eye worm) tnks protein 0.0268 0.9103 1
Echinococcus granulosus Ankyrin 0.0004 0.0014 0.0014
Schistosoma mansoni hypothetical protein 0.0026 0.0758 0.0758
Brugia malayi Tnks protein 0.0291 0.9899 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis nf kappa B inhibitor I-kappa-B, putative 0.0004 0.000000096934 0.0000007409
Entamoeba histolytica hypothetical protein 0.0042 0.1308 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0758 0.0833
Echinococcus multilocularis liprin alpha 2 0.0026 0.0758 0.0759
Trypanosoma cruzi palmitoyl acyltransferase 1, putative 0.0004 0.0014 0.0109
Echinococcus granulosus Ankyrin 0.0004 0.000000096934 0.000000097072
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0005 0.0038 0.0291
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0014 0.0109
Schistosoma mansoni hypothetical protein 0.0026 0.0758 0.0758
Onchocerca volvulus Tankyrase homolog 0.0263 0.8951 1
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0758 0.5796
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0005 0.004 0.0303
Entamoeba histolytica ankyrin repeat protein, putative 0.0004 0.000000096934 0.0000007409
Entamoeba histolytica hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis fibronectin type 3 and ankyrin repeat domains, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Brugia malayi Hint module family protein 0.0061 0.1983 0.2003
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0758 0.5796
Brugia malayi coiled-coil like protein 1 0.0026 0.0758 0.0766
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0001 0.0011
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Brugia malayi Patatin-like phospholipase family protein 0.0004 0.000000096934 0.000000097923
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0042 0.1308 0.131
Loa Loa (eye worm) Notch2 0.0004 0.0001 0.0002
Schistosoma mansoni ankyrin 23/unc44 0.0004 0.0014 0.0014
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0001 0.0011
Trichomonas vaginalis serine/threonine-protein kinase ripk4, putative 0.0004 0.0001 0.0011
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis unc-44 ankyrins, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis ankyrin, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis fetal globin-inducing factor, putative 0.0004 0.000000096934 0.0000007409
Loa Loa (eye worm) toll and interleukin 1 receptor domain-containing protein isoform f 0.0026 0.0758 0.0833
Trypanosoma cruzi ankyrin repeat protein, putative 0.0004 0.000000096934 0.0000007409
Leishmania major huntingtin interacting protein (HIP), putative 0.0004 0.0014 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Echinococcus granulosus poly adp ribose polymerase 2 0.0042 0.1308 0.131
Echinococcus granulosus E3 ubiquitin protein ligase mib1 0.0004 0.0014 0.0014
Trichomonas vaginalis ankyrin repeat-rich membrane-spanning protein, putative 0.0004 0.0001 0.0011
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0042 0.1308 0.131
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0014 0.0109
Echinococcus multilocularis Ankyrin 0.0004 0.000000096934 0.000000097072
Loa Loa (eye worm) hypothetical protein 0.0061 0.1983 0.2178
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis sex-determining protein fem-1, putative 0.0004 0.000000096934 0.0000007409
Schistosoma mansoni sarm1 0.0026 0.0758 0.0758
Trichomonas vaginalis ion channel nompc, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0758 0.5796
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0006 0.0054 0.0411
Echinococcus granulosus SAM domain containing protein 0.0026 0.0758 0.0759
Brugia malayi Leucine Rich Repeat family protein 0.0004 0.000000096934 0.000000097923
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0042 0.1308 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat and sam domain-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis rolling pebbles, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0014 0.0109
Giardia lamblia Kinase, NEK 0.0004 0.000000096934 0.0001
Brugia malayi WGR domain containing protein 0.0042 0.1308 0.1322
Brugia malayi Hint module family protein 0.0061 0.1983 0.2003
Trichomonas vaginalis tankyrase, putative 0.0004 0.0001 0.0011
Trichomonas vaginalis ankyrin, putative 0.0004 0.0001 0.0011
Echinococcus multilocularis 26S proteasome non ATPase regulatory subunit 10 0.0004 0.0001 0.0001
Giardia lamblia Protein 21.1 0.0004 0.000000096934 0.0001
Trichomonas vaginalis cask-interacting protein (caskin) 1,2, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0001 0.0011
Trichomonas vaginalis homeobox-containing protein wariai, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Echinococcus granulosus Sterile alpha motif SAM 0.0026 0.0758 0.0759
Echinococcus granulosus stromal interaction molecule 1 0.0026 0.0758 0.0759
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Echinococcus multilocularis Ankyrin 0.0004 0.0016 0.0016
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis cortactin-binding protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ion channel nompc, putative 0.0004 0.000000096934 0.0000007409
Schistosoma mansoni hypothetical protein 0.0026 0.0758 0.0758
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin, putative 0.0004 0.0001 0.0011
Echinococcus multilocularis SAM domain containing protein 0.0026 0.0758 0.0759
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Loa Loa (eye worm) hypothetical protein 0.0061 0.1983 0.2178
Echinococcus multilocularis E3 ubiquitin protein ligase mib1 0.0004 0.0014 0.0014
Trichomonas vaginalis protein phosphatase 1 regulatory subunit 12B, putative 0.0004 0.0001 0.0011
Loa Loa (eye worm) hypothetical protein 0.0042 0.1308 0.1437
Entamoeba histolytica hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis protein phosphatase 1 regulatory subunit 12C, putative 0.0004 0.0014 0.0109
Echinococcus multilocularis poly (ADP ribose) polymerase 0.0042 0.1308 0.131
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0004 0.0001 0.0011
Trichomonas vaginalis unc-44 ankyrins, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin, putative 0.0004 0.0014 0.0109
Schistosoma mansoni 26S proteasome subunit 0.0004 0.000000096934 0.000000096934
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0042 0.1308 1
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0004 0.000000096934 0.0000007409
Brugia malayi hypothetical protein 0.0026 0.0758 0.0766
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0042 0.1308 0.1308
Trypanosoma brucei Ankyrin repeats (many copies), putative 0.0004 0.000000096934 0.0000007409
Schistosoma mansoni phospholipase 0.0004 0.000000096934 0.000000096934
Schistosoma mansoni lip-related protein (liprin) alpha 0.0026 0.0758 0.0758
Loa Loa (eye worm) hypothetical protein 0.0026 0.0758 0.0833
Trichomonas vaginalis multiple ankyrin repeats single kh domain protein, putative 0.0004 0.0014 0.0109
Echinococcus granulosus liprin beta 1 0.0026 0.0758 0.0759
Trichomonas vaginalis conserved hypothetical protein 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat domain protein, putative 0.0004 0.0014 0.0109
Giardia lamblia Ankyrin 1 0.0004 0.000000096934 0.0001
Echinococcus multilocularis liprin beta 1 0.0026 0.0758 0.0759
Trichomonas vaginalis mind bomb, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trypanosoma cruzi palmitoyl acyltransferase 1, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.1308 1
Trichomonas vaginalis 2-5A-dependent ribonuclease, putative 0.0004 0.0014 0.0109
Echinococcus granulosus sterile alpha and tir motif containing protein 0.0026 0.0758 0.0759
Trichomonas vaginalis unc-44 ankyrins, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trypanosoma brucei palmitoyl acyltransferase 1, putative 0.0004 0.0014 0.0109
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0001 0.0011
Giardia lamblia Kinase, NEK 0.0004 0.0014 1
Plasmodium falciparum protein kinase, putative 0.0026 0.0758 0.5
Trichomonas vaginalis 26S proteasome non-ATPase regulatory subunit, putative 0.0004 0.000000096934 0.0000007409
Brugia malayi WGR domain containing protein 0.0042 0.1308 0.1322
Loa Loa (eye worm) hypothetical protein 0.0026 0.0758 0.0833
Plasmodium falciparum tyrosine kinase-like protein 0.0026 0.0758 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0026 0.0758 0.5796
Trichomonas vaginalis ankyrin, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ion channel nompc, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0001 0.0011
Loa Loa (eye worm) poly(ADP-ribose) polymerase 0.0042 0.1308 0.1437
Schistosoma mansoni hypothetical protein 0.0026 0.0758 0.0758
Giardia lamblia Protein 21.1 0.0004 0.000000096934 0.0001
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.0001 0.0011
Loa Loa (eye worm) hypothetical protein 0.0026 0.0758 0.0833
Trichomonas vaginalis ankyrin 2,3/unc44, putative 0.0004 0.0014 0.0109
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0042 0.1308 0.1308
Trichomonas vaginalis ankyrin repeat-containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ankyrin repeat and FYVE domain containing protein, putative 0.0004 0.000000096934 0.0000007409
Trichomonas vaginalis ion channel nompc, putative 0.0004 0.0001 0.0011
Trichomonas vaginalis ankyrin repeat domain-containing protein, putative 0.0004 0.0001 0.0011
Echinococcus multilocularis hedgehog 0.0226 0.7668 0.7679

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100.6 nM Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay ChEMBL. 24176396

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.