Detailed information for compound 446204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.375 | Formula: C18H19N5O3
  • H donors: 2 H acceptors: 4 LogP: 2.22 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ncc2nc1OCCCCCOc1c(NC(=O)N2)cc(C)cc1
  • InChi: 1S/C18H19N5O3/c1-12-5-6-15-13(9-12)21-18(24)23-16-11-20-14(10-19)17(22-16)26-8-4-2-3-7-25-15/h5-6,9,11H,2-4,7-8H2,1H3,(H2,21,22,23,24)
  • InChiKey: ZRKJUJRFOPPPMF-UHFFFAOYSA-N  

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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454

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
Leishmania major UDP-galactopyranose mutase 0.0028 0 0.5
Brugia malayi amine oxidase, flavin-containing family protein 0.0039 0.0442 0.0442
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.1551 0.1032
Echinococcus granulosus neuroendocrine convertase 2 0.0181 0.589 0.589
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0028 0 0.5
Toxoplasma gondii histone lysine-specific demethylase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0113 0.3278 0.3278
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0028 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.6704 0.6704
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0175 0.5662 0.7203
Mycobacterium tuberculosis Possible oxidoreductase 0.0028 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.5109 0.5109
Plasmodium vivax hypothetical protein, conserved 0.0028 0 0.5
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0068 0.1551 0.1551
Schistosoma mansoni furin-1 (S08 family) 0.0125 0.375 0.375
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.1551 0.1032
Brugia malayi celfurPC protein 0.0232 0.786 0.786
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0175 0.5662 0.5662
Giardia lamblia High cysteine membrane protein Group 2 0.0107 0.3049 1
Brugia malayi proprotein convertase 2 0.0181 0.589 0.589
Plasmodium falciparum protoporphyrinogen oxidase 0.0028 0 0.5
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0028 0 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0068 0.1551 0.1551
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0288 1 1
Plasmodium vivax hypothetical protein, conserved 0.0028 0 0.5
Brugia malayi Myb-like DNA-binding domain containing protein 0.0161 0.5109 0.5109
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0136 0.416 0.5292
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.1551 0.1032
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0028 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.1551 0.1032
Loa Loa (eye worm) hypothetical protein 0.0136 0.416 0.416
Brugia malayi SWIRM domain containing protein 0.0147 0.4601 0.4601
Mycobacterium ulcerans dehydrogenase 0.0028 0 0.5
Echinococcus granulosus lysine specific histone demethylase 1A 0.0136 0.416 0.416
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0175 0.5662 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0028 0 0.5
Trypanosoma cruzi UDP-galactopyranose mutase 0.0028 0 0.5
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0028 0 0.5
Onchocerca volvulus CoRest homolog 0.0165 0.5289 1
Loa Loa (eye worm) hypothetical protein 0.0165 0.5289 0.5289
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0136 0.416 0.416
Echinococcus granulosus Furin 1 0.0068 0.1551 0.1551
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0028 0 0.5
Schistosoma mansoni hypothetical protein 0.0056 0.1079 0.1079
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.6704 0.6704
Loa Loa (eye worm) endoprotease bli-4 0.0288 1 1
Echinococcus multilocularis 0.0232 0.786 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.4601 0.4601
Mycobacterium ulcerans monoamine oxidase 0.0028 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0028 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.1551 0.1032
Loa Loa (eye worm) hypothetical protein 0.0288 1 1
Echinococcus granulosus furin 0.0288 1 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0028 0 0.5
Echinococcus multilocularis neuroendocrine convertase 2 0.0181 0.589 0.7493
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0068 0.1551 0.1032
Brugia malayi neuroendocrine convertase 1 precursor 0.0181 0.589 0.589
Chlamydia trachomatis protoporphyrinogen oxidase 0.0028 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0175 0.5662 1
Trypanosoma cruzi UDP-galactopyranose mutase 0.0028 0 0.5
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0028 0 0.5
Echinococcus multilocularis Furin 1 0.0068 0.1551 0.1974
Loa Loa (eye worm) hypothetical protein 0.0136 0.416 0.416
Brugia malayi Protein kinase domain containing protein 0.0202 0.6704 0.6704
Loa Loa (eye worm) hypothetical protein 0.0039 0.0442 0.0442

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 nM Inhibition of Chk1 enzyme by radiometric assay ChEMBL. 17931867
IC50 (binding) = 8 nM Inhibition of Chk1 enzyme by radiometric assay ChEMBL. 17931867

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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