Detailed information for compound 1840115

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 368.41 | Formula: C18H16N4O3S
  • H donors: 1 H acceptors: 5 LogP: 1.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cncc(c1)c1ccc(cc1)CNS(=O)(=O)c1c(C)noc1C
  • InChi: 1S/C18H16N4O3S/c1-12-18(13(2)25-22-12)26(23,24)21-10-14-3-5-16(6-4-14)17-7-15(8-19)9-20-11-17/h3-7,9,11,21H,10H2,1-2H3
  • InChiKey: HDRANTGHBHOYTB-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 nuclear receptor subfamily 3, group C, member 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0026 0.013 0.013
Schistosoma mansoni cell polarity protein 0.0163 0.146 0.4624
Echinococcus multilocularis serine:threonine protein kinase N2 0.0177 0.159 0.5035
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0271 0.2508 1
Loa Loa (eye worm) CYP4Cod1 0.0014 0.0021 0.0021
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0026 0.013 0.0412
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1046 1 1
Echinococcus granulosus ras gtpase 0.0163 0.146 0.4624
Echinococcus multilocularis protein kinase c iota type 0.0033 0.0199 0.0629
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0271 0.2508 1
Schistosoma mansoni serine/threonine protein kinase 0.0034 0.0213 0.0674
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0026 0.013 0.013
Echinococcus multilocularis serine:threonine protein kinase N2 0.0151 0.1342 0.4249
Brugia malayi Fes/CIP4 homology domain containing protein 0.0084 0.069 0.069
Brugia malayi GTP-binding protein, identical 0.0163 0.146 0.146
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0026 0.013 0.013
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Brugia malayi GTP-binding protein 0.0163 0.146 0.146
Echinococcus multilocularis protein kinase c epsilon type 0.0115 0.0994 0.3148
Echinococcus granulosus rho-associated protein kinase 1 0.0339 0.3158 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0271 0.2508 1
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Brugia malayi Protein kinase domain containing protein 0.0026 0.013 0.013
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0115 0.0994 0.0994
Brugia malayi Protein kinase domain containing protein 0.0026 0.013 0.013
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Trypanosoma brucei rac serine-threonine kinase, putative 0.0026 0.013 0.0438
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0014 0.0021 0.5
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0026 0.013 0.0412
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0271 0.2508 1
Brugia malayi protein kinase C II. 0.0115 0.0994 0.0994
Brugia malayi Cytochrome P450 family protein 0.0014 0.0021 0.0021
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0021 0.0021
Echinococcus multilocularis serine:threonine protein kinase 38 0.0026 0.013 0.0412
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0026 0.013 0.013
Loa Loa (eye worm) hypothetical protein 0.0026 0.013 0.013
Brugia malayi Hr1 repeat family protein 0.0177 0.159 0.159
Echinococcus multilocularis mitogen activated protein kinase 3 0.0271 0.2508 0.794
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0026 0.013 0.0412
Echinococcus granulosus serine:threonine protein kinase N2 0.0084 0.0699 0.2212
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.013 0.0412
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0034 0.0213 0.0674
Echinococcus multilocularis serine threonine protein kinase 0.0027 0.0145 0.0457
Echinococcus granulosus serine:threonine protein kinase N2 0.0177 0.159 0.5035
Echinococcus granulosus protein kinase c epsilon type 0.0115 0.0994 0.3148
Echinococcus granulosus mitogen activated protein kinase 0.0271 0.2508 0.794
Schistosoma mansoni serine/threonine protein kinase 0.0115 0.0994 0.3148
Loa Loa (eye worm) GTP-binding protein 0.0163 0.146 0.146
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0271 0.2508 1
Echinococcus multilocularis ras gtpase 0.0163 0.146 0.4624
Echinococcus multilocularis rho associated protein kinase 0.0339 0.3158 1
Echinococcus multilocularis mitogen activated protein kinase 0.0271 0.2508 0.794
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Trichomonas vaginalis CMGC family protein kinase 0.0271 0.2508 1
Schistosoma mansoni atypical protein kinase C 0.0033 0.0199 0.0629
Loa Loa (eye worm) AGC/NDR protein kinase 0.0026 0.013 0.013
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0026 0.013 0.0412
Echinococcus granulosus protein kinase C gamma type 0.0027 0.0145 0.0457
Schistosoma mansoni cell polarity protein 0.0163 0.146 0.4624
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0271 0.2508 0.2508
Schistosoma mansoni serine/threonine protein kinase 0.0339 0.3158 1
Brugia malayi p70 ribosomal S6 kinase beta 0.0026 0.013 0.013
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.013 0.0412
Brugia malayi Protein kinase domain containing protein 0.0026 0.013 0.013
Echinococcus granulosus serine:threonine protein kinase N2 0.0151 0.1342 0.4249
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0026 0.013 0.0412
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0271 0.2508 1
Trypanosoma brucei protein kinase, putative 0.0271 0.2508 1
Schistosoma mansoni serine/threonine protein kinase 0.0271 0.2508 0.794
Onchocerca volvulus 0.0339 0.3158 1
Echinococcus granulosus protein kinase c iota type 0.0033 0.0199 0.0629
Trichomonas vaginalis CMGC family protein kinase 0.0271 0.2508 1
Echinococcus granulosus Protein kinase C brain isozyme 0.0034 0.0213 0.0674
Entamoeba histolytica PH domain containing protein kinase, putative 0.0084 0.0699 1
Onchocerca volvulus 0.0335 0.3123 0.9889
Echinococcus granulosus NDR protein kinase 0.0026 0.013 0.0412
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0026 0.013 0.0412
Loa Loa (eye worm) thyroid receptor interactor 0.0084 0.069 0.069
Trichomonas vaginalis CMGC family protein kinase 0.0271 0.2508 1
Schistosoma mansoni serine/threonine protein kinase 0.0034 0.0213 0.0674
Brugia malayi MAP kinase sur-1 0.0271 0.2508 0.2508
Giardia lamblia Kinase, CMGC MAPK 0.0271 0.2508 0.5
Loa Loa (eye worm) AGC/PKN protein kinase 0.0177 0.159 0.159
Schistosoma mansoni serine/threonine kinase 0.0026 0.013 0.0412
Echinococcus granulosus mitogen activated protein kinase 3 0.0271 0.2508 0.794
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0271 0.2508 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0271 0.2508 1
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Schistosoma mansoni serine/threonine protein kinase 0.0177 0.159 0.5035
Trichomonas vaginalis AGC family protein kinase 0.0026 0.013 0.0146
Loa Loa (eye worm) AGC/AKT protein kinase 0.0026 0.013 0.013
Schistosoma mansoni serine/threonine protein kinase 0.0026 0.013 0.0412
Loa Loa (eye worm) cytochrome P450 family protein 0.0014 0.0021 0.0021
Echinococcus multilocularis serine:threonine protein kinase N2 0.0106 0.0912 0.2886
Trichomonas vaginalis CMGC family protein kinase 0.0271 0.2508 1
Brugia malayi Cytochrome P450 family protein 0.0014 0.0021 0.0021

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 25 microL/min/mg Apparent intrinsic clearance in human liver microsomes ChEMBL. 24157365
IC50 (binding) = 1974 nM Displacement of [3H]aldosterone from GST-tagged human mineralocorticoid receptor ligand binding domain after 4 hrs by liquid scintillation counting ChEMBL. 24157365

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.