Detailed information for compound 369691

Basic information

Technical information
  • TDR Targets ID: 369691
  • Name: 4-(2-chlorophenyl)-9-hydroxy-[1]benzofuro[3,2 -e]isoindole-1,3-dione
  • MW: 363.751 | Formula: C20H10ClNO4
  • H donors: 2 H acceptors: 3 LogP: 4.36 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)c1c(o2)cc(c2c1C(=O)NC2=O)c1ccccc1Cl
  • InChi: 1S/C20H10ClNO4/c21-13-4-2-1-3-10(13)11-8-15-16(18-17(11)19(24)22-20(18)25)12-7-9(23)5-6-14(12)26-15/h1-8,23H,(H,22,24,25)
  • InChiKey: KGAPFKLOTLAAMY-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-(2-chlorophenyl)-9-hydroxy-benzofuro[3,2-e]isoindole-1,3-dione
  • 4-(2-chlorophenyl)-9-hydroxybenzofuro[3,2-e]isoindole-1,3-dione
  • 4-(2-chlorophenyl)-9-hydroxy-benzofuro[3,2-e]isoindole-1,3-quinone
  • 4-(2-chlorophenyl)-9-hydroxy-[1]benzoxolo[3,2-e]isoindole-1,3-dione
  • 4-(2-chlorophenyl)-9-hydroxy-benzofurano[3,2-e]isoindole-1,3-dione
  • 4-(2-chlorophenyl)-9-hydroxybenzofurano[3,2-e]isoindole-1,3-dione
  • 4-(2-chlorophenyl)-9-hydroxy-benzofurano[3,2-e]isoindole-1,3-quinone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens WEE1 G2 checkpoint kinase Starlite/ChEMBL References
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
Leishmania donovani 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
Leishmania infantum 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
Schistosoma japonicum Serine/threonine-protein kinase Chk1, putative Get druggable targets OG5_130454 All targets in OG5_130454
Trypanosoma congolense Wee1-like 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Trypanosoma cruzi 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
Trypanosoma brucei gambiense serine/threonine-protein kinase, putative,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 braziliensis protein kinase, putative,serine/threonine protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase Get druggable targets OG5_130454 All targets in OG5_130454
Leishmania infantum 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
Leishmania mexicana serine/threonine-protein kinase, putative,protein kinase, putative Get druggable targets OG5_129875 All targets in OG5_129875
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130454 All targets in OG5_130454
Leishmania braziliensis serine/threonine-protein kinase, putative,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
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0715 0.5969 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.1079 1 0.5
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0206 0.0339 0.0568
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0206 0.0339 0.0568
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0509 0.3689 1
Trichomonas vaginalis aldehyde oxidase, putative 0.1079 1 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0509 0.3689 0.618
Treponema pallidum hypothetical protein 0.0175 0 0.5
Brugia malayi Protein kinase domain containing protein 0.0203 0.0301 0.5
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0364 0.209 0.3502
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.032 0.1598 0.2678
Schistosoma mansoni serine/threonine protein kinase 0.0203 0.0301 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0364 0.209 0.5229
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0364 0.209 0.3502
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0509 0.3689 0.618
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0203 0.0301 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.48 Inhibition of human Wee1 ChEMBL. 18976834
IC50 (binding) = 0.033 uM Inhibition of human Wee1 in presence of 9.5 uM ATP ChEMBL. 16884302
IC50 (binding) = 0.033 uM Inhibition of human Wee1 in presence of 9.5 uM ATP ChEMBL. 16884302
IC50 (binding) = 0.033 uM Inhibition of human Wee1 ChEMBL. 18976834
IC50 (binding) > 10 uM Inhibition at human Chk1 in presence of 4 uM ATP ChEMBL. 16884302
IC50 (binding) > 10 uM Inhibition at human Chk1 in presence of 4 uM ATP ChEMBL. 16884302
Ratio IC50 (binding) > 303 Ratio of IC50 for Chk1/IC50 for Wee1 ChEMBL. 16884302

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

2 literature references were collected for this gene.

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