Detailed information for compound 36259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 371.453 | Formula: C19H21N3O3S
  • H donors: 0 H acceptors: 3 LogP: 2.18 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1c2ccccc2N(S(=O)(=O)c2c1cccc2)C)CN1CCCC1
  • InChi: 1S/C19H21N3O3S/c1-20-15-8-2-3-9-16(15)22(19(23)14-21-12-6-7-13-21)17-10-4-5-11-18(17)26(20,24)25/h2-5,8-11H,6-7,12-14H2,1H3
  • InChiKey: KHZPMADCDXAXGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Death domain containing protein 0.0014 0.00000009361 0.000000095931
Echinococcus granulosus mitogen activated protein kinase 0.0049 0.1643 0.6172
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0695 0.4144
Plasmodium vivax apurinic/apyrimidinic endonuclease Apn1, putative 0.0074 0.2797 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0049 0.1643 0.5
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0014 0.0005 0.0033
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0049 0.1643 0.5
Onchocerca volvulus 0.0029 0.0695 0.0695
Echinococcus multilocularis mitogen activated protein kinase 0.0049 0.1643 0.6172
Brugia malayi Hypothetical 29.7 kDa protein C05D11.5 in chromosome III 0.0019 0.026 0.0266
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0049 0.1643 0.5
Echinococcus granulosus Ankyrin 0.0014 0.0005 0.0021
Loa Loa (eye worm) hypothetical protein 0.0074 0.2797 0.2867
Trypanosoma brucei protein kinase, putative 0.0049 0.1643 0.5
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0014 0.00000009361 0.00000035164
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.1643 0.5
Mycobacterium ulcerans endonuclease IV 0.0074 0.2797 1
Mycobacterium leprae PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE) 0.0074 0.2797 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0049 0.1643 0.451
Schistosoma mansoni hypothetical protein 0.005 0.1677 1
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0049 0.1643 0.5
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0014 0.00000009361 0.00000035164
Brugia malayi MAP kinase sur-1 0.0049 0.1643 0.1684
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0695 0.2611
Brugia malayi Uncoordinated protein 44 0.0014 0.00000009361 0.000000095931
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.2662 1
Plasmodium falciparum apurinic/apyrimidinic endonuclease Apn1, putative 0.0074 0.2797 0.5
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.2662 1
Brugia malayi Protein kinase domain containing protein 0.0014 0.0021 0.0021
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.0074 0.2797 1
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.0074 0.2797 0.2867
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.8703 0.8919
Brugia malayi follicle stimulating hormone receptor 0.0224 0.9758 1
Schistosoma mansoni ankyrin 23/unc44 0.0014 0.00000009361 0.00000055807
Toxoplasma gondii endonuclease IV APN 0.0074 0.2797 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0695 0.2611
Schistosoma mansoni serine/threonine protein kinase 0.0049 0.1643 0.9795
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0049 0.1643 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0049 0.1643 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0695 0.2611
Echinococcus multilocularis Ankyrin 0.0014 0.0005 0.0021
Echinococcus multilocularis mitogen activated protein kinase 3 0.0049 0.1643 0.6172
Brugia malayi Pre-SET motif family protein 0.0029 0.0695 0.0712
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0224 0.9758 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0695 0.4144
Trichomonas vaginalis set domain proteins, putative 0.0229 0.9995 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0695 0.4144
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0049 0.1643 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.0005 0.0006
Echinococcus granulosus mitogen activated protein kinase 3 0.0049 0.1643 0.6172
Loa Loa (eye worm) hypothetical protein 0.0029 0.0695 0.0712
Loa Loa (eye worm) hypothetical protein 0.0019 0.026 0.0266
Onchocerca volvulus Putative hydroxypyruvate isomerase 0.0019 0.026 0.026
Chlamydia trachomatis endonuclease IV 0.0074 0.2797 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0049 0.1643 0.1684
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0646 0.2426
Brugia malayi Pre-SET motif family protein 0.0201 0.8703 0.8919
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0695 0.4144

Activities

Activity type Activity value Assay description Source Reference
Rectal temperature (functional) = 34.2 degrees C Rectal temperature of mice treated with compound in apomorphine (16 mg/kg injected sc 30 min before temp. recording) after its oral administration at 400mg/kg, 0.5 hr before rectal temperature measurement ChEMBL. 2016710
Rectal temperature (functional) = 34.2 degrees C Rectal temperature of mice treated with compound in apomorphine (16 mg/kg injected sc 30 min before temp. recording) after its oral administration at 400mg/kg, 0.5 hr before rectal temperature measurement ChEMBL. 2016710

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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