Detailed information for compound 114609

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 359.804 | Formula: C19H18ClNO4
  • H donors: 2 H acceptors: 3 LogP: 4.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cc(Cl)c2c(c1)C(C)(C)CCO2)Nc1ccc(cc1)C(=O)O
  • InChi: 1S/C19H18ClNO4/c1-19(2)7-8-25-16-14(19)9-12(10-15(16)20)17(22)21-13-5-3-11(4-6-13)18(23)24/h3-6,9-10H,7-8H2,1-2H3,(H,21,22)(H,23,24)
  • InChiKey: MNHNGQBBHIZKDQ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus calcium dependent protein kinase 0.0061 0.0297 0.0266
Echinococcus multilocularis insulin receptor 0.0048 0.0032 0.0032
Loa Loa (eye worm) TK/EGFR protein kinase 0.0151 0.2212 0.2576
Echinococcus multilocularis epidermal growth factor receptor 0.0151 0.2212 0.2212
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0448 0.8496 1
Echinococcus granulosus epidermal growth factor receptor 0.0081 0.073 0.07
Toxoplasma gondii calcium-dependent protein kinase CDPK3 0.0071 0.0512 0.5
Plasmodium vivax calcium-dependent protein kinase 1, putative 0.0071 0.0512 0.5
Trypanosoma brucei calcium/calmodulin-dependent protein kinase, putative 0.0071 0.0512 0.5
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0071 0.0512 0.0567
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0448 0.8496 1
Plasmodium vivax calcium-dependent protein kinase 3, putative 0.0071 0.0512 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0048 0.0032 0.0032
Entamoeba histolytica protein kinase, putative 0.0071 0.0512 0.5
Plasmodium falciparum calcium-dependent protein kinase 1 0.0071 0.0512 0.5
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 1 0.0071 0.0512 0.0482
Schistosoma mansoni protein kinase 0.0519 1 1
Toxoplasma gondii calcium-dependent protein kinase CDPK2A 0.0071 0.0512 0.5
Schistosoma mansoni tyrosine kinase 0.0081 0.073 0.07
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0071 0.0512 0.0512
Plasmodium falciparum calcium-dependent protein kinase 5 0.0071 0.0512 0.5
Schistosoma mansoni protein kinase 0.0519 1 1
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0071 0.0512 0.0512
Echinococcus granulosus epidermal growth factor receptor 0.0151 0.2212 0.2187
Echinococcus multilocularis calcium dependent protein kinase 0.0061 0.0297 0.0297
Schistosoma mansoni serine/threonine protein kinase 0.0071 0.0512 0.0482
Entamoeba histolytica protein kinase, putative 0.0071 0.0512 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0519 1 1
Schistosoma mansoni tyrosine kinase 0.008 0.0712 0.0682
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase ID 0.0071 0.0512 0.0567
Schistosoma mansoni tyrosine kinase 0.008 0.0712 0.0682
Schistosoma mansoni tyrosine kinase 0.0081 0.073 0.07
Plasmodium falciparum calcium-dependent protein kinase 4 0.0071 0.0512 0.5
Brugia malayi Cam kinase protein 1 0.0071 0.0512 0.0567
Plasmodium falciparum calcium-dependent protein kinase 2 0.0071 0.0512 0.5
Toxoplasma gondii calcium-dependent protein kinase CDPK2B 0.0071 0.0512 0.5
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0071 0.0512 0.0512
Loa Loa (eye worm) CAMK/CAMK2 protein kinase 0.0071 0.0512 0.0567
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0071 0.0512 0.0482
Leishmania major protein kinase, putative 0.0071 0.0512 0.5
Schistosoma mansoni tyrosine kinase 0.0151 0.2212 0.2187
Schistosoma mansoni protein kinase 0.0519 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0512 0.0567
Schistosoma mansoni tyrosine kinase 0.008 0.0712 0.0682
Plasmodium falciparum calcium-dependent protein kinase 3 0.0071 0.0512 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0081 0.073 0.07
Echinococcus multilocularis epidermal growth factor receptor 0.0081 0.073 0.073
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0071 0.0512 0.0482
Brugia malayi Furin-like cysteine rich region family protein 0.0151 0.2212 0.2576
Plasmodium vivax calcium-dependent protein kinase, putative 0.0071 0.0512 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0071 0.0512 0.5
Plasmodium vivax calcium-dependent protein kinase 4, putative 0.0071 0.0512 0.5

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.000000075 M Effective dose for differentiation -inducing activity against human promyelotic leukemia cells ChEMBL. 3184125
ED50 (functional) = 0.000000075 M Effective dose for differentiation -inducing activity against human promyelotic leukemia cells ChEMBL. 3184125
Ratio (functional) = 0.037 Ratio of the ED50 of compound to that of ED50 of retinoic acid, expressed as relative activity ChEMBL. 3184125

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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