Detailed information for compound 1804086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.495 | Formula: C25H23N7O3
  • H donors: 2 H acceptors: 7 LogP: 4.63 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(=O)n(cc2)C(=O)O
  • InChi: 1S/C25H23N7O3/c1-2-3-8-21-26-20-13-14-31(25(34)35)24(33)22(20)32(21)15-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23-27-29-30-28-23/h4-7,9-14H,2-3,8,15H2,1H3,(H,34,35)(H,27,28,29,30)
  • InChiKey: XIUMRTPFNAJQDH-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
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0094 0.0471 0.0125
Echinococcus granulosus carboxylesterase 5A 0.0398 0.7523 0.7517
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0094 0.0471 0.0249
Brugia malayi Carboxylesterase family protein 0.0398 0.7523 0.7516
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0137 0.1477 0.1229
Echinococcus multilocularis acetylcholinesterase 0.0398 0.7523 0.7517
Onchocerca volvulus 0.0137 0.1477 1
Brugia malayi endochitinase 0.0097 0.0538 0.0252
Echinococcus multilocularis dual specificity 0.039 0.7349 0.7336
Echinococcus granulosus serine:threonine protein kinase haspin 0.0501 0.9911 1
Schistosoma mansoni serine/threonine protein kinase 0.0094 0.0471 0.0183
Echinococcus granulosus cyclin dependent kinase 9 0.009 0.0384 0.0093
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0137 0.1477 0.1228
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.039 0.7349 0.7335
Entamoeba histolytica protein kinase, putative 0.039 0.7349 1
Leishmania major mitogen-activated protein kinase, putative,map kinase-like protein 0.009 0.0384 0.0125
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0398 0.7523 0.7517
Trichomonas vaginalis CMGC family protein kinase 0.039 0.7349 1
Echinococcus multilocularis acetylcholinesterase 0.0398 0.7523 0.7517
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0501 0.9911 1
Schistosoma mansoni protein kinase 0.009 0.0384 0.0093
Loa Loa (eye worm) carboxylesterase 0.0398 0.7523 0.7523
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0094 0.0471 0.0125
Entamoeba histolytica protein kinase domain containing protein 0.0094 0.0471 0.025
Entamoeba histolytica protein kinase, putative 0.0094 0.0471 0.025
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.039 0.7349 0.7349
Entamoeba histolytica chitinase, putative 0.0087 0.0296 0.0001
Onchocerca volvulus Putative endochitinase 0.0097 0.0538 0.2052
Loa Loa (eye worm) hypothetical protein 0.009 0.0382 0.0382
Trichomonas vaginalis CMGC family protein kinase 0.039 0.7349 1
Entamoeba histolytica hypothetical protein 0.0094 0.0471 0.025
Echinococcus granulosus dual specificity 0.039 0.7349 0.7336
Loa Loa (eye worm) hypothetical protein 0.0398 0.7523 0.7523
Loa Loa (eye worm) chitinase I 0.0087 0.0296 0.0296
Loa Loa (eye worm) microfilarial chitinase 0.0084 0.0242 0.0242
Entamoeba histolytica protein kinase domain containing protein 0.009 0.0384 0.0127
Entamoeba histolytica cell division protein kinase 2, putative 0.009 0.0384 0.0127
Loa Loa (eye worm) acetylcholinesterase 1 0.0398 0.7523 0.7523
Brugia malayi cyclin-dependent kinase 7 homolog 0.009 0.0384 0.0092
Onchocerca volvulus Putative endochitinase 0.0097 0.0538 0.2052
Trichomonas vaginalis CMGC family protein kinase 0.039 0.7349 1
Echinococcus granulosus dual specificity 0.039 0.7349 0.7336
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.009 0.0384 0.0384
Leishmania major serine/threonine kinase-like protein, putative 0.009 0.0384 0.0125
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.039 0.7349 1
Loa Loa (eye worm) cuticular endochitinase 0.0087 0.0296 0.0296
Echinococcus multilocularis Cell division cycle 2 protein kinase 0.009 0.0384 0.0093
Onchocerca volvulus Putative endochitinase 0.0097 0.0538 0.2052
Loa Loa (eye worm) CMGC/CDK/CRK7 protein kinase 0.009 0.0384 0.0384
Echinococcus granulosus serine:threonine protein kinase haspin 0.0501 0.9911 1
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.039 0.7349 1
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.039 0.7349 1
Schistosoma mansoni serine/threonine protein kinase 0.009 0.0384 0.0093
Echinococcus multilocularis dual specificity 0.039 0.7349 0.7336
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0094 0.0471 0.0471
Mycobacterium ulcerans chitinase/cellulase 0.0074 0 0.5
Brugia malayi Endochitinase 0.0097 0.0538 0.0252
Entamoeba histolytica protein kinase, putative 0.0094 0.0471 0.025
Schistosoma mansoni serine/threonine kinase 0.009 0.0384 0.0093
Echinococcus granulosus dual specificity 0.039 0.7349 0.7336
Echinococcus multilocularis dual specificity 0.039 0.7349 0.7336
Trichomonas vaginalis CMGC family protein kinase 0.039 0.7349 1
Echinococcus granulosus Cell division cycle 2 protein kinase 0.009 0.0384 0.0093
Echinococcus granulosus serine:threonine protein kinase haspin 0.0501 0.9911 1
Schistosoma mansoni serine/threonine protein kinase 0.039 0.7349 0.7336
Echinococcus multilocularis cyclin dependent kinase 9 0.009 0.0384 0.0093
Brugia malayi GSG2 0.0501 0.9911 1
Plasmodium vivax hypothetical protein, conserved 0.0137 0.1477 1
Loa Loa (eye worm) haspin protein kinase 0.0501 0.9911 0.9911
Schistosoma mansoni hypothetical protein 0.0501 0.9911 1
Brugia malayi Protein kinase domain containing protein 0.0094 0.0471 0.0182
Echinococcus granulosus dual specificity 0.0094 0.0471 0.0183
Echinococcus granulosus acetylcholinesterase 0.0398 0.7523 0.7517
Brugia malayi hypothetical protein 0.0501 0.9911 1
Onchocerca volvulus 0.0137 0.1477 1
Loa Loa (eye worm) hypothetical protein 0.0398 0.7523 0.7523
Trichomonas vaginalis CMGC family protein kinase 0.039 0.7349 1
Mycobacterium tuberculosis Possible chitinase 0.0074 0 0.5
Brugia malayi Carboxylesterase family protein 0.0398 0.7523 0.7516
Schistosoma mansoni hypothetical protein 0.0137 0.1477 0.1229
Echinococcus multilocularis serine:threonine protein kinase haspin 0.0501 0.9911 1
Mycobacterium ulcerans chitinase/cellulase 0.0074 0 0.5
Entamoeba histolytica protein kinase domain containing protein 0.039 0.7349 1
Echinococcus granulosus serine:threonine protein kinase NLK 0.009 0.0384 0.0093
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0137 0.1477 0.1229
Echinococcus granulosus mitogen activated protein kinase 15 0.009 0.0384 0.0093
Giardia lamblia Kinase, CMGC DYRK 0.039 0.7349 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.1477 0.1477
Plasmodium falciparum conserved protein, unknown function 0.0137 0.1477 1
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0094 0.0471 0.0125
Echinococcus multilocularis carboxylesterase 5A 0.0398 0.7523 0.7517
Echinococcus multilocularis dual specificity 0.0094 0.0471 0.0183
Brugia malayi Protein kinase domain containing protein 0.009 0.0384 0.0092
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.039 0.7349 1
Echinococcus multilocularis serine:threonine protein kinase NLK 0.009 0.0384 0.0093
Loa Loa (eye worm) hypothetical protein 0.0137 0.1477 0.1477
Trichomonas vaginalis CMGC family protein kinase 0.039 0.7349 1
Loa Loa (eye worm) haspin protein kinase 0.0501 0.9911 0.9911
Brugia malayi Cell division protein kinase 2 0.009 0.0384 0.0092
Echinococcus granulosus acetylcholinesterase 0.0398 0.7523 0.7517
Loa Loa (eye worm) hypothetical protein 0.009 0.0382 0.0382

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.748 Antagonist activity at AT1 receptor in Rattus norvegicus (rat) adrenal cortex membrane 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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