Detailed information for compound 451044

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 309.707 | Formula: C16H8ClN3O2
  • H donors: 2 H acceptors: 2 LogP: 3.72 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)c1c([nH]2)c2cccn2c2c1c(=O)[nH]c2=O
  • InChi: 1S/C16H8ClN3O2/c17-7-3-4-9-8(6-7)11-12-14(16(22)19-15(12)21)20-5-1-2-10(20)13(11)18-9/h1-6,18H,(H,19,21,22)
  • InChiKey: JWCZPVKESJKIEF-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
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
Schistosoma mansoni serine/threonine protein kinase 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

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
Plasmodium falciparum kinesin-5 0.0112 0 0.5
Echinococcus multilocularis kinesin family 1 0.0861 1 0.5
Giardia lamblia Kinesin-5 0.0112 0 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.1204 0.1416
Plasmodium vivax kinesin-5 0.0112 0 0.5
Toxoplasma gondii kinesin motor domain-containing protein 0.0112 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0202 0.1204 1
Entamoeba histolytica kinesin, putative 0.0112 0 0.5
Schistosoma mansoni hypothetical protein 0.0749 0.8507 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.1204 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of topoisomerase 1 ChEMBL. 17582773
Activity (binding) Inhibition of topoisomerase 1 upto 50 uM ChEMBL. 17582773
Activity (binding) 0 Binding affinity to DNA assesed as melting temperature ChEMBL. 17582773
Activity (binding) 0 Inhibition of topoisomerase 1 ChEMBL. 17582773
Activity (binding) 0 Inhibition of topoisomerase 1 upto 50 uM ChEMBL. 17582773
IC50 (binding) = 0.089 uM Inhibition of human Chk1 ChEMBL. 17582773
IC50 (binding) = 0.089 uM Inhibition of human Chk1 ChEMBL. 17582773
IC50 (functional) = 14.7 uM Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 14.7 uM Antiproliferative activity against mouse L1210 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 27.4 uM Antiproliferative activity against human DU145 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 27.4 uM Antiproliferative activity against human DU145 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 28.9 uM Antiproliferative activity against human A549 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 28.9 uM Antiproliferative activity against human A549 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 30.4 uM Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
IC50 (functional) = 30.4 uM Antiproliferative activity against human HT29 cells after 4 hrs by microculture tetrazolium assay ChEMBL. 17582773
Inhibition (binding) = 6 % Inhibition of Chk1 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 6 % Inhibition of Chk1 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 22.1 % Inhibition of Src tyrosine kinase at 1 uM after 20 mins ChEMBL. 17582773
Inhibition (binding) = 22.1 % Inhibition of Src tyrosine kinase at 1 uM after 20 mins ChEMBL. 17582773
Inhibition (binding) = 29 % Inhibition of AMPK at 1 uM ChEMBL. 17582773
Inhibition (binding) = 29 % Inhibition of AMPK at 1 uM ChEMBL. 17582773
Inhibition (binding) = 32 % Inhibition of FGFR3 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 39 % Inhibition of GSK3 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 40 % Inhibition of CAMK2 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 51 % Inhibition of P70S6K at 1 uM ChEMBL. 17582773
Inhibition (binding) = 51 % Inhibition of P70S6K at 1 uM ChEMBL. 17582773
Inhibition (binding) = 69 % Inhibition of CDK2/cyclin A at 1 uM ChEMBL. 17582773
Inhibition (binding) = 69 % Inhibition of CDK2/cyclin A at 1 uM ChEMBL. 17582773
Inhibition (binding) = 75 % Inhibition of MAPKAPK2 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 75 % Inhibition of PKCalpha at 1 uM ChEMBL. 17582773
Inhibition (binding) = 75 % Inhibition of MAPKAPK2 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 75 % Inhibition of PKCalpha at 1 uM ChEMBL. 17582773
Inhibition (binding) = 79 % Inhibition of PKCbeta at 1 uM ChEMBL. 17582773
Inhibition (binding) = 79 % Inhibition of PKCbeta at 1 uM ChEMBL. 17582773
Inhibition (binding) = 86 % Inhibition of PKCepsilon at 1 uM ChEMBL. 17582773
Inhibition (binding) = 86 % Inhibition of PKCepsilon at 1 uM ChEMBL. 17582773
Inhibition (binding) = 92 % Inhibition of LCK at 1 uM ChEMBL. 17582773
Inhibition (binding) = 92 % Inhibition of LCK at 1 uM ChEMBL. 17582773
Inhibition (binding) = 94 % Inhibition of CK1 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 95.4 % Inhibition of human Chk1 at 10 uM ChEMBL. 17582773
Inhibition (binding) = 95.4 % Inhibition of human Chk1 at 10 uM ChEMBL. 17582773
Inhibition (binding) = 98 % Inhibition of MAPK1 at 1 uM ChEMBL. 17582773
Inhibition (binding) = 98 % Inhibition of PKA at 1 uM ChEMBL. 17582773
Inhibition (binding) = 98 % Inhibition of MAPK1 at 1 uM ChEMBL. 17582773

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17582773

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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