Detailed information for compound 461156

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.423 | Formula: C25H19NO3
  • H donors: 0 H acceptors: 2 LogP: 4.21 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cn1c2c3ccccc3C(=O)c2c2c(c1=O)ccc(c2)C
  • InChi: 1S/C25H19NO3/c1-15-7-12-20-21(13-15)22-23(18-5-3-4-6-19(18)24(22)27)26(25(20)28)14-16-8-10-17(29-2)11-9-16/h3-13H,14H2,1-2H3
  • InChiKey: PODAFGXNEUZEHG-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 multilocularis microsomal glutathione S transferase 3 0.0899 0.6376 0.6376
Onchocerca volvulus Serine\/threonine kinase homolog 0.0097 0.0485 0.3121
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0119 0.0891
Giardia lamblia Kinase, PLK 0.0097 0.0485 0.5
Onchocerca volvulus 0.0242 0.1554 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0119 0.0891
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0097 0.0485 0.0485
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0485 0.2509
Schistosoma mansoni serine/threonine protein kinase 0.0097 0.0485 0.0485
Entamoeba histolytica serine/threonine protein kinase, putative 0.0097 0.0485 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0485 0.2509
Echinococcus multilocularis microtubule associated protein 2 0.1393 1 1
Toxoplasma gondii MAPEG family protein 0.0899 0.6376 1
Trypanosoma brucei polo-like protein kinase 0.0097 0.0485 0.5
Echinococcus granulosus neuropeptide receptor A26 0.0484 0.3327 0.3327
Schistosoma mansoni hypothetical protein 0.0173 0.1048 0.1048
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0213 0.1338 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0119 0.0119
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0485 0.2509
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0485 0.5
Schistosoma mansoni hypothetical protein 0.0173 0.1048 0.1048
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0485 0.2509
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0119 0.0119
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0485 0.2509
Brugia malayi Pre-SET motif family protein 0.0213 0.1338 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0097 0.0485 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.0899 0.6376 0.6376
Echinococcus multilocularis neuropeptide s receptor 0.0484 0.3327 0.3327
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0119 0.0119
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0097 0.0485 0.3624
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0899 0.6376 0.6376
Plasmodium vivax SET domain protein, putative 0.0031 0 0.5
Schistosoma mansoni kinase 0.0049 0.0136 0.0136
Brugia malayi serine/threonine-protein kinase plk-2 0.0097 0.0485 0.3624
Echinococcus granulosus microsomal glutathione S transferase 3 0.0899 0.6376 0.6376
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0485 0.2509
Trichomonas vaginalis CAMK family protein kinase 0.0097 0.0485 0.2509
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0097 0.0485 0.0485
Echinococcus multilocularis geminin 0.0173 0.1048 0.1048
Echinococcus multilocularis neuropeptide receptor A26 0.0484 0.3327 0.3327
Trichomonas vaginalis set domain proteins, putative 0.0242 0.1554 1
Schistosoma mansoni microtubule-associated protein tau 0.1393 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0119 0.0119
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0119 0.0119
Trypanosoma cruzi polo-like protein kinase, putative 0.0097 0.0485 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0119 0.0119
Echinococcus granulosus geminin 0.0173 0.1048 0.1048
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0119 0.0119
Echinococcus granulosus neuropeptide s receptor 0.0484 0.3327 0.3327

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 102.22 uM Cytotoxicity against human OV3 cells by SRB assay ChEMBL. 17827007
IC50 (functional) = 155.3 uM Cytotoxicity against human A549 cells by SRB assay ChEMBL. 17827007
IC50 (functional) = 155.3 uM Cytotoxicity against human A549 cells by SRB assay ChEMBL. 17827007
IC50 (functional) = 157.54 uM Cytotoxicity against human SK-MEL-2 cells by SRB assay ChEMBL. 17827007
IC50 (functional) = 157.54 uM Cytotoxicity against human SK-MEL-2 cells by SRB assay ChEMBL. 17827007
IC50 (functional) = 171.36 uM Cytotoxicity against human HCT15 cells by SRB assay ChEMBL. 17827007
IC50 (functional) = 171.36 uM Cytotoxicity against human HCT15 cells by SRB assay ChEMBL. 17827007

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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