Detailed information for compound 1585501

Basic information

Technical information
  • TDR Targets ID: 1585501
  • Name: N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4 ,5-a]azepin-3-yl)phenyl]methanesulfonamide
  • MW: 306.383 | Formula: C14H18N4O2S
  • H donors: 1 H acceptors: 4 LogP: 1.13 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)Nc1ccc(cc1)c1nnc2n1CCCCC2
  • InChi: 1S/C14H18N4O2S/c1-21(19,20)17-12-8-6-11(7-9-12)14-16-15-13-5-3-2-4-10-18(13)14/h6-9,17H,2-5,10H2,1H3
  • InChiKey: DLBAZZHSIFNMKH-UHFFFAOYSA-N  

Network

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Synonyms

  • ZINC02641542
  • T5250735

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi serine/threonine protein kinase 6 0.0251 0.2353 0.2328
Brugia malayi hypothetical protein 0.0073 0.064 0.0609
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0251 0.2353 0.7783
Trichomonas vaginalis AGC family protein kinase 0.0251 0.2353 0.7217
Echinococcus multilocularis neuroglian 0.0013 0.0058 0.0086
Loa Loa (eye worm) hypothetical protein 0.001 0.0033 0.0003
Trichomonas vaginalis AGC family protein kinase 0.0251 0.2353 0.7217
Echinococcus multilocularis aurora kinase A 0.0251 0.2353 0.7783
Echinococcus multilocularis geminin 0.0205 0.1906 0.6284
Onchocerca volvulus 0.0154 0.1417 0.3275
Brugia malayi Protein kinase domain containing protein 0.0319 0.3013 0.299
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0251 0.2353 0.5
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0319 0.3013 1
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0319 0.3013 1
Echinococcus granulosus roundabout 2 0.0016 0.0091 0.0195
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0251 0.2353 0.7783
Schistosoma mansoni serine/threonine protein kinase 0.0251 0.2353 0.7808
Loa Loa (eye worm) AUR protein kinase 0.0251 0.2353 0.233
Echinococcus granulosus neuroglian 0.0013 0.0058 0.0086
Loa Loa (eye worm) hypothetical protein 0.001 0.0033 0.0003
Leishmania major protein kinase, putative 0.0251 0.2353 0.5
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0319 0.3013 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0169 0.1559 0.1531
Brugia malayi serine/threonine kinase 12 0.0251 0.2353 0.2328
Schistosoma mansoni protein kinase 0.0251 0.2353 0.7808
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0251 0.2353 0.5
Trichomonas vaginalis AGC family protein kinase 0.0251 0.2353 0.7217
Loa Loa (eye worm) TTK protein kinase 0.0319 0.3013 0.2992
Schistosoma mansoni vesicular amine transporter 0.001 0.0033 0.0109
Toxoplasma gondii aurora kinase 0.0251 0.2353 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.064 0.0612
Echinococcus granulosus aurora kinase A 0.0251 0.2353 0.7783
Brugia malayi serine/threonine-protein kinase 6 0.0251 0.2353 0.2328
Loa Loa (eye worm) hypothetical protein 0.001 0.0033 0.0003
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.001 0.0033 0.0109
Loa Loa (eye worm) hypothetical protein 0.0016 0.0091 0.0061
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0014 0.0065 0.0109
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0251 0.2353 0.5
Giardia lamblia Kinase, TTK 0.0319 0.3013 1
Loa Loa (eye worm) hypothetical protein 0.001 0.0033 0.0003
Entamoeba histolytica protein kinase , putative 0.0251 0.2353 0.5
Onchocerca volvulus Tyrosine kinase homolog 0.0158 0.1452 0.3421
Loa Loa (eye worm) AUR protein kinase 0.0251 0.2353 0.233
Trichomonas vaginalis AGC family protein kinase 0.0251 0.2353 0.7217
Schistosoma mansoni hypothetical protein 0.0205 0.1906 0.6325
Loa Loa (eye worm) hypothetical protein 0.001 0.0033 0.0003
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0169 0.1559 0.1533
Schistosoma mansoni cell adhesion molecule 0.0014 0.0065 0.0217
Trypanosoma brucei aurora B kinase 0.0251 0.2353 0.5
Entamoeba histolytica protein kinase, putative 0.0251 0.2353 0.5
Plasmodium falciparum serine/threonine protein kinase, putative 0.0251 0.2353 1
Echinococcus granulosus geminin 0.0205 0.1906 0.6284
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0319 0.3013 1
Trypanosoma cruzi aurora B kinase, putative 0.0251 0.2353 0.5
Echinococcus granulosus twitchin 0.0017 0.0098 0.0217
Trichomonas vaginalis CAMK family protein kinase 0.0319 0.3013 1
Entamoeba histolytica protein kinase, putative 0.0251 0.2353 0.5
Echinococcus multilocularis roundabout 2 0.0016 0.0091 0.0195
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0251 0.2353 1
Trichomonas vaginalis CAMK family protein kinase 0.0319 0.3013 1
Loa Loa (eye worm) AUR protein kinase 0.0251 0.2353 0.233
Loa Loa (eye worm) hypothetical protein 0.1044 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0065 0.0035
Schistosoma mansoni hypothetical protein 0.0205 0.1906 0.6325
Loa Loa (eye worm) hypothetical protein 0.0016 0.0091 0.0061
Entamoeba histolytica protein kinase domain containing protein 0.0251 0.2353 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.001 0.0033 0.0109
Schistosoma mansoni nephrin 0.0013 0.0058 0.0194
Loa Loa (eye worm) hypothetical protein 0.001 0.0033 0.0003

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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