Detailed information for compound 1215517

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.422 | Formula: C17H19FN4O2S
  • H donors: 4 H acceptors: 2 LogP: 2.26 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)Nc1sc(cc1C(=O)N[C@H]1CCCNC1)c1cccc(c1)F
  • InChi: 1S/C17H19FN4O2S/c18-11-4-1-3-10(7-11)14-8-13(16(25-14)22-17(19)24)15(23)21-12-5-2-6-20-9-12/h1,3-4,7-8,12,20H,2,5-6,9H2,(H,21,23)(H3,19,22,24)/t12-/m0/s1
  • InChiKey: QMTYJSSGHPNPDY-LBPRGKRZSA-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
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
Brugia malayi hypothetical protein Get druggable targets OG5_134982 All targets in OG5_134982
Loa Loa (eye worm) CAMK/CAMKL/CHK1 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
Schistosoma mansoni serine/threonine 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

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
Echinococcus granulosus geminin 0.0282 0.4247 1
Echinococcus multilocularis smad 0.0013 0.0052 0.0052
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.3003 0.707
Brugia malayi hypothetical protein 0.0013 0.0064 0.0013
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0013 0.0052 0.0052
Trypanosoma cruzi PAB1-binding protein , putative 0.0021 0.0178 0.5
Schistosoma mansoni deleted in oral cancer 1/cdk2-associated protein-like 0.0188 0.2787 0.6561
Trypanosoma cruzi PAB1-binding protein , putative 0.0021 0.0178 0.5
Schistosoma mansoni smad1 5 8 and 0.0013 0.0052 0.0122
Brugia malayi Protein kinase domain containing protein 0.0202 0.3003 0.3141
Brugia malayi hypothetical protein 0.0616 0.9447 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0013 0.0052 0.0122
Schistosoma mansoni hypothetical protein 0.0282 0.4247 1
Loa Loa (eye worm) transcription factor SMAD2 0.0185 0.274 0.9108
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0013 0.0052 0.0122
Echinococcus multilocularis Smad4 0.0013 0.0052 0.0052
Schistosoma mansoni Smad4 0.0013 0.0052 0.0122
Onchocerca volvulus Diphthamide biosynthesis protein 7 homolog 0.0188 0.2787 0.5
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.3003 1
Plasmodium vivax ataxin-2 like protein, putative 0.0021 0.0178 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0013 0.0052 0.0052
Schistosoma mansoni smad 0.0013 0.0052 0.0122
Echinococcus granulosus Smad4 0.0013 0.0052 0.0122
Schistosoma mansoni smad1 5 8 and 0.0013 0.0052 0.0122
Schistosoma mansoni smad1 5 8 and 0.0013 0.0052 0.0122
Brugia malayi hypothetical protein 0.0021 0.0178 0.0134
Leishmania major hypothetical protein, conserved 0.0021 0.0178 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0021 0.0178 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0185 0.274 0.9108
Brugia malayi MH2 domain containing protein 0.0185 0.274 0.2861
Echinococcus multilocularis geminin 0.0282 0.4247 0.4247
Echinococcus granulosus smad 0.0013 0.0052 0.0122
Plasmodium falciparum ataxin-2 like protein, putative 0.0021 0.0178 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0021 0.0178 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0178 0.0428
Echinococcus multilocularis Cyclin dependent kinase 2 associated protein 0.0188 0.2787 0.2787
Echinococcus granulosus Cyclin dependent kinase 2 associated protein 0.0188 0.2787 0.6561
Echinococcus granulosus mothers against decapentaplegic 5 0.0013 0.0052 0.0122
Loa Loa (eye worm) hypothetical protein 0.0188 0.2787 0.9268
Toxoplasma gondii LsmAD domain-containing protein 0.0021 0.0178 0.5
Schistosoma mansoni hypothetical protein 0.0282 0.4247 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.02 uM Abrogation of camptothecin induced cell cycle arrest at G2/M phase in human HT29 cells ChEMBL. 18547806
IC50 (binding) = 0.011 uM Inhibition of Chk1 ChEMBL. 18547806
IC50 (binding) = 5.6 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.