Detailed information for compound 1637031

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.514 | Formula: C22H21N7S
  • H donors: 2 H acceptors: 4 LogP: 2.71 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCN(CC1)c1ccnc(c1)Nc1ncc(s1)c1cncc(c1)c1cccnc1
  • InChi: 1S/C22H21N7S/c1-2-16(12-24-4-1)17-10-18(14-25-13-17)20-15-27-22(30-20)28-21-11-19(3-5-26-21)29-8-6-23-7-9-29/h1-5,10-15,23H,6-9H2,(H,26,27,28)
  • InChiKey: OFEVJLYZUAVMGH-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 cyclin-dependent kinase 7 Starlite/ChEMBL References
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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Echinococcus multilocularis cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Echinococcus granulosus cyclin dependent kinase 7 Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum expressed protein Get druggable targets OG5_129224 All targets in OG5_129224
Brugia malayi cyclin-dependent kinase 7 homolog Get druggable targets OG5_129224 All targets in OG5_129224
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 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 mansoni serine/threonine protein kinase Get druggable targets OG5_129224 All targets in OG5_129224
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Candida albicans Serine-threonine kinase, subunit of RNA Pol TFIIK. Get druggable targets OG5_129224 All targets in OG5_129224
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 cyclin-dependent kinase 7 346 aa 311 aa 32.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.1009 0.1009
Echinococcus multilocularis muscleblind protein 1 0.0172 0.3942 0.3942
Trichomonas vaginalis CMGC family protein kinase 0.042 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.042 1 0.5
Brugia malayi RNA binding protein 0.0073 0.1507 0.1507
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1507 0.1507
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1009 0.1009
Loa Loa (eye worm) hypothetical protein 0.0172 0.3942 0.3942
Brugia malayi Muscleblind-like protein 0.0172 0.3942 0.3942
Brugia malayi cyclin-dependent kinase 7 homolog 0.0097 0.21 0.21
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1009 0.1009
Echinococcus multilocularis mitogen activated protein kinase 0.042 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1507 0.1507
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.1009 0.1009
Trypanosoma brucei protein kinase, putative 0.042 1 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0073 0.1507 0.1507
Loa Loa (eye worm) hypothetical protein 0.0172 0.3942 0.3942
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.042 1 0.5
Echinococcus multilocularis tar DNA binding protein 0.0073 0.1507 0.1507
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.042 1 0.5
Loa Loa (eye worm) CMGC/CDK/CDK7 protein kinase 0.0097 0.21 0.21
Brugia malayi Protein kinase domain containing protein 0.0206 0.4774 0.4774
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1009 0.1009
Echinococcus granulosus muscleblind protein 0.0172 0.3942 0.3942
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.042 1 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1009 0.1009
Echinococcus multilocularis cyclin dependent kinase 7 0.0097 0.21 0.21
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0206 0.4774 0.4774
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.042 1 0.5
Echinococcus multilocularis muscleblind protein 0.0172 0.3942 0.3942
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.21 0.21
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.042 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.042 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.042 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.042 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.042 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.1009 0.1009
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.042 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0206 0.4774 0.4774
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.21 0.21
Loa Loa (eye worm) RNA binding protein 0.0073 0.1507 0.1507
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.1009 0.1009
Echinococcus granulosus tar DNA binding protein 0.0073 0.1507 0.1507
Echinococcus granulosus mitogen activated protein kinase 0.042 1 1
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1507 0.1507
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1507 0.1507
Brugia malayi TAR-binding protein 0.0073 0.1507 0.1507
Echinococcus multilocularis mitogen activated protein kinase 3 0.042 1 1
Echinococcus granulosus cyclin dependent kinase 7 0.0097 0.21 0.21
Giardia lamblia Kinase, CMGC MAPK 0.042 1 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.042 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0073 0.1507 0.1507
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.042 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.1009 0.1009
Loa Loa (eye worm) TAR-binding protein 0.0073 0.1507 0.1507
Brugia malayi RNA recognition motif domain containing protein 0.0073 0.1507 0.1507
Onchocerca volvulus 0.0012 0 0.5
Echinococcus granulosus mitogen activated protein kinase 3 0.042 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of CHK1 by time resolved fluorescence assay ChEMBL. 22365762
IC50 (binding) > 10000 nM Inhibition of CDK7 ChEMBL. 22365762

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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