Detailed information for compound 987482

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.419 | Formula: C16H19N5O2S
  • H donors: 4 H acceptors: 3 LogP: 1.09 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)c1ccncc1
  • InChi: 1S/C16H19N5O2S/c17-16(23)21-15-12(14(22)20-11-2-1-5-19-9-11)8-13(24-15)10-3-6-18-7-4-10/h3-4,6-8,11,19H,1-2,5,9H2,(H,20,22)(H3,17,21,23)/t11-/m0/s1
  • InChiKey: BOVCEHCRQKNWHU-NSHDSACASA-N  

Network

Hover on a compound node to display the structore

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
Homo sapiens cyclin-dependent kinase 2 associated protein 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_130454 All targets in OG5_130454
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative 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
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Brugia malayi hypothetical protein Get druggable targets OG5_134982 All targets in OG5_134982

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trichomonas vaginalis WD repeat domain phosphoinositide-interacting protein, putative cyclin-dependent kinase 2 associated protein 1 87 aa 72 aa 31.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0616 0.3226 0.3226
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1485 1 0.5
Brugia malayi Zinc finger, C2H2 type family protein 0.058 0.2945 0.2945
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1485 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.058 0.2945 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1485 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.058 0.2945 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1485 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.058 0.2945 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.058 0.2945 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.058 0.2945 0.5
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1485 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.058 0.2945 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.058 0.2945 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1485 1 0.5
Leishmania major dihydroorotate dehydrogenase 0.1485 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1485 1 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.058 0.2945 0.5
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.058 0.2945 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.1485 1 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.058 0.2945 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.1485 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1485 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1485 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1485 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.058 0.2945 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1485 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.34 uM Abrogation of camptothecin induced cell cycle arrest at G2/M phase in human HT29 cells ChEMBL. 18547806
IC50 (binding) = 0.004 uM Inhibition of Chk1 ChEMBL. 18547806
IC50 (binding) = 1.8 uM Inhibition of Cdk1 ChEMBL. 18547806

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 18547806

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.