Detailed information for compound 460013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.517 | Formula: C28H26N2O4
  • H donors: 2 H acceptors: 2 LogP: 4.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1OCC1CCOC1)Cc1c2n[nH]c1c1ccc(cc1)c1ccc(cc1)O
  • InChi: 1S/C28H26N2O4/c1-32-25-14-23-21(13-26(25)34-16-17-10-11-33-15-17)12-24-27(29-30-28(23)24)20-4-2-18(3-5-20)19-6-8-22(31)9-7-19/h2-9,13-14,17,31H,10-12,15-16H2,1H3,(H,29,30)
  • InChiKey: ZBWZDOSXEYRQTN-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 checkpoint kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative 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 0.0999 0.1391 0.1943
Loa Loa (eye worm) hypothetical protein 0.0999 0.1391 0.1943
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.3109 0.4612 0.465
Echinococcus multilocularis adam 0.0095 0.001 0.001
Echinococcus multilocularis 0.0195 0.0162 0.0164
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0624 0.0818 0.0824
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0195 0.0162 0.5
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.6585 0.9917 1
Brugia malayi Matrixin family protein 0.0999 0.1391 0.3
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.0174 0.0018
Onchocerca volvulus Matrilysin homolog 0.2216 0.3249 1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.3109 0.4612 0.465
Brugia malayi Hemopexin family protein 0.1084 0.1521 0.3282
Brugia malayi cytochrome P450 0.0195 0.0162 0.0331
Onchocerca volvulus Matrilysin homolog 0.0999 0.1391 0.3895
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0195 0.0162 0.5
Brugia malayi Cytochrome P450 family protein 0.0195 0.0162 0.0331
Mycobacterium leprae PROBABLE HYDROLASE 0.1217 0.1723 1
Onchocerca volvulus 0.0999 0.1391 0.3895
Echinococcus granulosus adam 0.0095 0.001 0.001
Onchocerca volvulus 0.1084 0.1521 0.4321
Mycobacterium ulcerans hydrolase 0.1217 0.1723 1
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.0174 0.0175
Leishmania major cytochrome p450-like protein 0.0195 0.0162 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.1217 0.1723 0.3723
Echinococcus granulosus a disintegrin and metalloproteinase with 0.3109 0.4612 0.4612
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.3109 0.4612 1
Loa Loa (eye worm) hypothetical protein 0.4335 0.6483 1
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0195 0.0162 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.353 0.5253 0.5297
Trypanosoma cruzi cytochrome P450, putative 0.0195 0.0162 0.5
Leishmania major cytochrome p450-like protein 0.0195 0.0162 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.3301 0.4904 0.4904
Brugia malayi Matrixin family protein 0.0999 0.1391 0.3
Loa Loa (eye worm) hypothetical protein 0.1217 0.1723 0.2469
Schistosoma mansoni hypothetical protein 0.1084 0.1521 0.1533
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.3301 0.4904 0.4945
Schistosoma mansoni cytochrome P450 0.0195 0.0162 0.0164
Loa Loa (eye worm) hypothetical protein 0.0999 0.1391 0.1943
Echinococcus multilocularis adam 17 protease 0.6585 0.9917 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.0195 0.0162 0.5
Loa Loa (eye worm) matrixin family protein 0.2216 0.3249 0.4883
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0196 0.0164 0.0003
Trypanosoma brucei cytochrome P450, putative 0.0195 0.0162 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0195 0.0162 0.5
Brugia malayi Cytochrome P450 family protein 0.0195 0.0162 0.0331
Loa Loa (eye worm) matrix metalloproteinase 0.0999 0.1391 0.1943
Leishmania major cytochrome p450-like protein 0.0195 0.0162 0.5
Trichomonas vaginalis set domain proteins, putative 0.0223 0.0205 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0999 0.1391 0.1402
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0095 0.001 0.001
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0195 0.0162 0.5
Brugia malayi Cytochrome P450 family protein 0.0195 0.0162 0.0331
Schistosoma mansoni hypothetical protein 0.0195 0.0162 0.0164
Brugia malayi Matrixin family protein 0.2084 0.3046 0.6597
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.353 0.5253 0.5253
Loa Loa (eye worm) matrixin family protein 0.2084 0.3046 0.4562
Echinococcus granulosus cytochrome P450 2K1 0.0195 0.0162 0.0162
Brugia malayi Pre-SET motif family protein 0.0196 0.0164 0.0335
Brugia malayi Matrixin family protein 0.0999 0.1391 0.3
Brugia malayi Matrixin family protein 0.0999 0.1391 0.3
Brugia malayi Cytochrome P450 family protein 0.0195 0.0162 0.0331
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0195 0.0162 0.5
Brugia malayi Protein kinase domain containing protein 0.0202 0.0174 0.0355
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.1217 0.1723 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.2216 0.3249 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.8 nM Inhibition of Chk1 ChEMBL. 17544271
IC50 (binding) = 0.8 nM Inhibition of Chk1 ChEMBL. 17544271

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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