Detailed information for compound 1056304

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 481.585 | Formula: C30H31N3O3
  • H donors: 4 H acceptors: 3 LogP: 4.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1O)c1ccc(cc1)c1n[nH]c2c1Cc1c2ccc(c1)CN[C@@H]1CC[C@H](CC1)O
  • InChi: 1S/C30H31N3O3/c1-36-28-16-21(7-13-27(28)35)19-3-5-20(6-4-19)29-26-15-22-14-18(2-12-25(22)30(26)33-32-29)17-31-23-8-10-24(34)11-9-23/h2-7,12-14,16,23-24,31,34-35H,8-11,15,17H2,1H3,(H,32,33)/t23-,24-
  • InChiKey: HATPDDAWCZNLEK-RQNOJGIXSA-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
Loa Loa (eye worm) CAMK/CAMKL/CHK1 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
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
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
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0027 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0332 0.2709 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0047 0.0044
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0027 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Schistosoma mansoni serine/threonine protein kinase 0.0202 0.1639 0.4585
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Giardia lamblia Telomerase catalytic subunit 0.0332 0.2709 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0047 0.0044
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0027 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0027 1
Echinococcus granulosus geminin 0.018 0.146 0.4039
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Schistosoma mansoni hypothetical protein 0.018 0.146 0.4083
Leishmania major telomerase reverse transcriptase, putative 0.0332 0.2709 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Schistosoma mansoni cpg binding protein 0.0031 0.0222 0.0608
Schistosoma mansoni hypothetical protein 0.018 0.146 0.4083
Echinococcus granulosus cpg binding protein 0.0032 0.0236 0.0578
Echinococcus multilocularis geminin 0.018 0.146 0.4039
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0027 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0027 1
Plasmodium falciparum telomerase reverse transcriptase 0.0332 0.2709 0.5
Echinococcus multilocularis dnaJ subfamily B 0.0436 0.3567 1
Schistosoma mansoni hypothetical protein 0.0436 0.3567 1
Toxoplasma gondii RNA-directed DNA polymerase 0.0332 0.2709 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0065 0.0505 0.1403
Trypanosoma brucei telomerase reverse transcriptase 0.0332 0.2709 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Brugia malayi CXXC zinc finger family protein 0.0031 0.0222 0.0243
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0027 1
Trichomonas vaginalis helicase, putative 0.0007 0.0027 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0202 0.1639 1
Echinococcus multilocularis cpg binding protein 0.0032 0.0236 0.0578
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0027 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0222 0.1097
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0032 0.0074
Brugia malayi Protein kinase domain containing protein 0.0202 0.1639 0.2207
Plasmodium vivax telomerase reverse transcriptase, putative 0.0332 0.2709 0.5
Schistosoma mansoni cpg binding protein 0.0032 0.0236 0.0648
Schistosoma mansoni cpg binding protein 0.0032 0.0236 0.0648
Echinococcus granulosus dnaJ subfamily B 0.0436 0.3567 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0027 1
Brugia malayi Telomerase reverse transcriptase 0.0883 0.726 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.0332 0.2709 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 7.2 Inhibition of Chk1 ChEMBL. 19385614

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

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.