Detailed information for compound 1020075

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 483.946 | Formula: C28H22ClN3O3
  • H donors: 3 H acceptors: 3 LogP: 5.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc2c(cc1CCCCn1cccc1)[nH]c1c2c2c(=O)[nH]c(=O)c2c(c1)c1ccccc1Cl
  • InChi: 1S/C28H22ClN3O3/c29-20-9-2-1-8-17(20)18-14-22-24(26-25(18)27(34)31-28(26)35)19-15-23(33)16(13-21(19)30-22)7-3-4-10-32-11-5-6-12-32/h1-2,5-6,8-9,11-15,30,33H,3-4,7,10H2,(H,31,34,35)
  • InChiKey: DPYYKBUHQMGFOI-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 WEE1 G2 checkpoint kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania mexicana protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania braziliensis protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma congolense Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania donovani Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania infantum serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania braziliensis serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma cruzi Wee1-like protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma brucei wee1-like protein kinase Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Leishmania infantum protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875

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
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0053 0.743 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.6245 0.8404
Loa Loa (eye worm) hypothetical protein 0.005 0.694 0.934
Loa Loa (eye worm) hypothetical protein 0.0043 0.5784 0.7784
Loa Loa (eye worm) hypothetical protein 0.005 0.694 0.934
Loa Loa (eye worm) hypothetical protein 0.005 0.694 0.934
Leishmania major fk506-binding protein 1-like protein 0.0053 0.743 0.743
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0007 0 0.5
Schistosoma mansoni solute carrier family 12 electroneutral k-cl cotransporter 0.005 0.694 0.934
Leishmania major peptidylprolyl isomerase-like protein 0.0053 0.743 0.743
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0053 0.743 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0007 0 0.5
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0007 0 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0053 0.743 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0053 0.743 0.743
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0046 0.6245 0.8404
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.694 0.934
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.743 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0053 0.743 0.743
Loa Loa (eye worm) hypothetical protein 0.005 0.694 0.934
Onchocerca volvulus 0.0007 0 0.5
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0007 0 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0053 0.743 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0007 0 0.5
Brugia malayi Amino acid permease family protein 0.005 0.694 0.934
Loa Loa (eye worm) hypothetical protein 0.0043 0.5784 0.7784
Loa Loa (eye worm) amino acid permease 0.005 0.694 0.934
Loa Loa (eye worm) hypothetical protein 0.0043 0.5784 0.7784
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0007 0 0.5
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0007 0 0.5
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0053 0.743 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0007 0 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0053 0.743 1
Loa Loa (eye worm) hypothetical protein 0.005 0.694 0.934
Schistosoma mansoni immunophilin 0.0053 0.743 1
Echinococcus multilocularis fk506 binding protein 0.0053 0.743 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.5784 0.7784
Schistosoma mansoni immunophilin 0.0046 0.6245 0.8404
Onchocerca volvulus 0.0007 0 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0053 0.743 0.743
Brugia malayi Hypothetical 112.3 kDa protein K02A2.3 in chromosome II 0.005 0.694 0.934
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0053 0.743 1
Echinococcus multilocularis solute carrier family 12 0.005 0.694 0.934
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0053 0.743 1
Trichomonas vaginalis immunophilin, putative 0.0053 0.743 1
Trypanosoma brucei wee1-like protein kinase 0.0069 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0053 0.743 0.743
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0053 0.743 0.743
Schistosoma mansoni immunophilin 0.0053 0.743 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0053 0.743 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0053 0.743 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0007 0 0.5
Echinococcus granulosus solute carrier family 12 0.005 0.694 0.934
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0053 0.743 1
Trypanosoma cruzi Wee1-like protein kinase, putative 0.0069 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.5784 0.7784
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0053 0.743 1
Loa Loa (eye worm) hypothetical protein 0.005 0.694 0.934
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0053 0.743 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.5784 0.7784
Loa Loa (eye worm) hypothetical protein 0.0046 0.6245 0.8404
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0053 0.743 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0053 0.743 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.5784 0.7784
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0053 0.743 1
Loa Loa (eye worm) FKBP5 protein 0.0053 0.743 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0053 0.743 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0053 0.743 0.743

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.3 Inhibition of human Wee1 ChEMBL. 18976834
IC50 (binding) = 0.05 uM Inhibition of human Wee1 ChEMBL. 18976834

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.

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