Detailed information for compound 441867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.453 | Formula: C25H21N3O3
  • H donors: 4 H acceptors: 4 LogP: 3.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCNC(=O)c1ccc2c(c1)c1[nH]nc(c1C2)c1ccc(cc1)c1ccc(cc1)O
  • InChi: 1S/C25H21N3O3/c29-12-11-26-25(31)19-6-5-18-13-22-23(27-28-24(22)21(18)14-19)17-3-1-15(2-4-17)16-7-9-20(30)10-8-16/h1-10,14,29-30H,11-13H2,(H,26,31)(H,27,28)
  • InChiKey: MIPSYHDNPSQXBK-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
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
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
Loa Loa (eye worm) hypothetical protein 0.0035 0.0046 0.0216
Loa Loa (eye worm) hypothetical protein 0.0051 0.0242 0.1149
Onchocerca volvulus 0.0065 0.0426 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0065 0.0426 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0065 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0035 0.0045 0.0216
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0065 0.0426 0.0426
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0065 0.0426 0.2018
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0035 0.0046 0.0216
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0035 0.0046 0.1071
Loa Loa (eye worm) hypothetical protein 0.0035 0.0046 0.0216
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0.0426 0.0426
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.0426 0.2018
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0065 0.0426 0.2018
Brugia malayi steroid hormone receptor 0.0065 0.0426 0.2018
Brugia malayi nuclear receptor NHR-88 0.0065 0.0426 0.2018
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0571 0.6652 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0065 0.0426 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0065 0.0426 0.2018
Brugia malayi Steroid receptor seven-up type 2 0.0065 0.0426 0.2018
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0065 0.0426 1
Loa Loa (eye worm) steroid hormone receptor 0.0065 0.0426 0.2018
Echinococcus multilocularis thyroid hormone receptor alpha 0.0065 0.0426 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0065 0.0426 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.0426 0.2018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0065 0.0426 0.2018
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0065 0.0426 0.0426
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.2109 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Schistosoma mansoni thyroid hormone receptor 0.0065 0.0426 0.0426
Schistosoma mansoni nuclear hormone receptor 0.0065 0.0426 0.0426
Brugia malayi photoreceptor-specific nuclear receptor 0.0065 0.0426 0.2018
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.0426 0.2018
Loa Loa (eye worm) hypothetical protein 0.0035 0.0046 0.0216
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0065 0.0426 0.0426
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.0426 1
Schistosoma mansoni coup transcription factor 0.0065 0.0426 0.0426
Loa Loa (eye worm) hypothetical protein 0.0035 0.0046 0.0216
Echinococcus granulosus ecdysone induced protein 78C 0.0065 0.0426 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0065 0.0426 1
Brugia malayi ecdysteroid receptor 0.0065 0.0426 0.2018
Brugia malayi nuclear hormone receptor 0.0065 0.0426 0.2018
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0065 0.0426 0.2018
Loa Loa (eye worm) hypothetical protein 0.0035 0.0046 0.0216
Brugia malayi hypothetical protein 0.0035 0.0046 0.0216
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.0426 0.2018
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0242 0.1149
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0065 0.0426 0.2018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0065 0.0426 0.2018
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0065 0.0426 0.2018
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0065 0.0426 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.2109 0.2109
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.0426 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0065 0.0426 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0065 0.0426 0.2018
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0065 0.0426 0.0426
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.0426 0.2018
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0065 0.0426 0.2018
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Brugia malayi nuclear receptor RXR 0.0035 0.0046 0.0216
Echinococcus multilocularis FTZ F1 alpha 0.0065 0.0426 1
Onchocerca volvulus Bile acid receptor homolog 0.0065 0.0426 1
Brugia malayi Protein kinase domain containing protein 0.0202 0.2109 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0035 0.0046 0.1071
Onchocerca volvulus Protein ultraspiracle homolog 0.0065 0.0426 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0035 0.0046 0.0046
Schistosoma mansoni thyroid hormone receptor 0.0065 0.0426 0.0426
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.0426 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0065 0.0426 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0065 0.0426 0.0426
Brugia malayi Nuclear hormone receptor-like 1 0.0035 0.0046 0.0216
Brugia malayi Nuclear hormone receptor-like 1 0.0035 0.0046 0.0216
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0035 0.0046 0.0046
Schistosoma mansoni RAR-like nuclear receptor 0.0065 0.0426 0.0426
Schistosoma mansoni retinoic acid receptor RXR 0.0065 0.0426 0.0426
Echinococcus multilocularis ecdysone induced protein 78C 0.0065 0.0426 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.0426 0.2018
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.0426 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0065 0.0426 0.2018
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0065 0.0426 0.2018
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0571 0.6652 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0045 0.0045
Brugia malayi hypothetical protein 0.0035 0.0046 0.0216
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0065 0.0426 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.0426 0.2018
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0065 0.0426 0.2018
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0242 0.1149
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0065 0.0426 0.2018
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0045 0.0216
Echinococcus granulosus FTZ F1 alpha 0.0065 0.0426 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0242 0.1149
Loa Loa (eye worm) hypothetical protein 0.0065 0.0426 0.2018
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0065 0.0426 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins ChEMBL. 17490879
IC50 (binding) = 5 nM Inhibition of recombinant CHK-mediated Cdc25C phosphorylation after 30 mins ChEMBL. 17490879

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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