Detailed information for compound 1073812

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 364.401 | Formula: C19H20N6O2
  • H donors: 4 H acceptors: 5 LogP: -0.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1ccc(cc1)C[C@@H](C(=O)O)N
  • InChi: 1S/C19H20N6O2/c20-15(17(26)27)10-12-6-8-14(9-7-12)16-23-18(21)25-19(24-16)22-11-13-4-2-1-3-5-13/h1-9,15H,10-11,20H2,(H,26,27)(H3,21,22,23,24,25)/t15-/m0/s1
  • InChiKey: QHADJKUYFUOVCK-HNNXBMFYSA-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 tryptophan hydroxylase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tryptophan hydroxylase Get druggable targets OG5_132520 All targets in OG5_132520
Echinococcus multilocularis tryptophan hydroxylase Get druggable targets OG5_132520 All targets in OG5_132520
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132520 All targets in OG5_132520
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major phenylalanine-4-hydroxylase,phenylalanine-4-hydroxylase, putative tryptophan hydroxylase 1 444 aa 404 aa 43.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Biopterin-dependent aromatic amino acid hydroxylase family protein 0.0116 0.0895 0.3932
Onchocerca volvulus 0.0274 0.2644 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0103 0.0746 0.2707
Trypanosoma brucei polo-like protein kinase 0.0103 0.0746 1
Loa Loa (eye worm) hypothetical protein 0.0529 0.5459 1
Brugia malayi beta-lactamase family protein 0.0039 0.0042 0.0183
Entamoeba histolytica serine/threonine protein kinase, putative 0.0103 0.0746 0.5
Loa Loa (eye worm) tryptophan hydroxylase 1 0.0116 0.0895 0.1639
Loa Loa (eye worm) hypothetical protein 0.0039 0.0042 0.0076
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0042 0.0465
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0042 0.0042
Schistosoma mansoni serine/threonine protein kinase 0.0103 0.0746 0.8339
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0746 0.2707
Schistosoma mansoni hypothetical protein 0.0077 0.0455 0.5088
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0746 0.2707
Brugia malayi beta-lactamase 0.0039 0.0042 0.0183
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0042 0.0076
Loa Loa (eye worm) hypothetical protein 0.0039 0.0042 0.0076
Brugia malayi beta-lactamase family protein 0.0039 0.0042 0.0183
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0171 0.0498
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0746 0.2707
Leishmania major phenylalanine-4-hydroxylase,phenylalanine-4-hydroxylase, putative 0.0116 0.0895 1
Schistosoma mansoni tyrosine 3-monooxygenase 0.0116 0.0895 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0112 0.0847 0.3724
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0039 0.0042 0.0183
Mycobacterium ulcerans lipase LipD 0.0039 0.0042 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0103 0.0746 0.1366
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.0171 0.0498
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0103 0.0746 0.1366
Loa Loa (eye worm) hypothetical protein 0.0112 0.0847 0.1552
Loa Loa (eye worm) beta-lactamase 0.0039 0.0042 0.0076
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0103 0.0746 0.8258
Loa Loa (eye worm) hypothetical protein 0.0077 0.0455 0.0834
Loa Loa (eye worm) hypothetical protein 0.0039 0.0042 0.0076
Trichomonas vaginalis set domain proteins, putative 0.0274 0.2644 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.0746 1
Echinococcus multilocularis tryptophan hydroxylase 0.0529 0.5459 0.5459
Mycobacterium tuberculosis Possible penicillin-binding protein 0.025 0.2379 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0746 0.2707
Loa Loa (eye worm) hypothetical protein 0.0039 0.0042 0.0076
Mycobacterium ulcerans hypothetical protein 0.0039 0.0042 0.5
Toxoplasma gondii phenylalanine-4-hydroxylase 0.0116 0.0895 1
Mycobacterium ulcerans esterase/lipase LipP 0.0039 0.0042 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0103 0.0746 0.0746
Schistosoma mansoni tyrosine/tryptophan monooxygenase 0.0116 0.0895 1
Echinococcus granulosus tryptophan hydroxylase 0.0529 0.5459 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0039 0.0042 0.5
Mycobacterium ulcerans beta-lactamase 0.0039 0.0042 0.5
Toxoplasma gondii aromatic amino acid hydrolase AAH1 0.0116 0.0895 1
Mycobacterium leprae Probable lipase LipE 0.0039 0.0042 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0746 0.2707
Brugia malayi Pre-SET motif family protein 0.0241 0.2275 1
Schistosoma mansoni kinase 0.0052 0.0186 0.2082
Trypanosoma cruzi polo-like protein kinase, putative 0.0103 0.0746 1
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0746 0.2707
Toxoplasma gondii aromatic amino acid hydrolase AAH2 0.0116 0.0895 1
Giardia lamblia Kinase, PLK 0.0103 0.0746 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0039 0.0042 0.0076
Loa Loa (eye worm) hypothetical protein 0.0039 0.0042 0.0076
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0112 0.0847 0.1552
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0112 0.0847 0.3724
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0042 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.0042 0.0076
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0042 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0042 0.0465
Trichomonas vaginalis CAMK family protein kinase 0.0103 0.0746 0.2707
Brugia malayi serine/threonine-protein kinase plk-2 0.0103 0.0746 0.3279
Brugia malayi latrophilin 2 splice variant baaae 0.0077 0.0455 0.2001
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0241 0.2275 0.4167

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.5 uM Inhibition of human recombinant TPH1 by continuous fluorescence assay ChEMBL. 19631532

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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