Detailed information for compound 1772339

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 554.434 | Formula: C30H24BrN3O3
  • H donors: 0 H acceptors: 2 LogP: 7.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Cc1[n+](ccn1C(c1ccc2c(c1)c1ccccc1o2)c1ccccc1)Cc1ccc(cc1)[N+](=O)[O-].[Br-]
  • InChi: 1S/C30H24N3O3.BrH/c1-21-31(20-22-11-14-25(15-12-22)33(34)35)17-18-32(21)30(23-7-3-2-4-8-23)24-13-16-29-27(19-24)26-9-5-6-10-28(26)36-29;/h2-19,30H,20H2,1H3;1H/q+1;/p-1
  • InChiKey: PYMVICKMAYBUBY-UHFFFAOYSA-M  

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
Plasmodium falciparum protein kinase 5 0.0399 0.1205 0.952
Giardia lamblia G2/mitotic-specific cyclin B 0.0418 0.1299 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0399 0.1205 0.1205
Trypanosoma cruzi cyclin 6, putative 0.0418 0.1299 1
Loa Loa (eye worm) hypothetical protein 0.039 0.116 0.116
Trichomonas vaginalis cyclin B, putative 0.0418 0.1299 1
Loa Loa (eye worm) AUR protein kinase 0.0406 0.1237 0.1237
Onchocerca volvulus 0.0418 0.1299 0.5
Echinococcus multilocularis aurora kinase A 0.0406 0.1237 0.2814
Schistosoma mansoni protein kinase 0.0406 0.1237 0.2814
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0399 0.1205 0.9674
Trichomonas vaginalis AGC family protein kinase 0.0406 0.1237 0.9374
Trichomonas vaginalis cyclin D, putative 0.0269 0.0577 0.2672
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0406 0.1237 0.9146
Entamoeba histolytica protein kinase domain containing protein 0.0406 0.1237 0.9146
Schistosoma mansoni serine/threonine protein kinase 0.0406 0.1237 0.2814
Entamoeba histolytica cell division protein kinase 2, putative 0.0399 0.1205 0.8707
Giardia lamblia Kinase, CMGC CDK 0.0399 0.1205 0.8707
Brugia malayi serine/threonine-protein kinase 6 0.0406 0.1237 0.0701
Echinococcus granulosus cyclin B 0.0418 0.1299 0.3077
Echinococcus granulosus aurora kinase A 0.0406 0.1237 0.2814
Loa Loa (eye worm) AUR protein kinase 0.0406 0.1237 0.1237
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0418 0.1299 1
Trichomonas vaginalis CMGC family protein kinase 0.0399 0.1205 0.9052
Schistosoma mansoni cyclin B 0.0418 0.1299 0.3077
Trichomonas vaginalis cyclin D, putative 0.0269 0.0577 0.2672
Brugia malayi serine/threonine protein kinase 6 0.0406 0.1237 0.0701
Trichomonas vaginalis cyclin B, putative 0.0418 0.1299 1
Loa Loa (eye worm) hypothetical protein 0.0418 0.1299 0.1299
Trichomonas vaginalis AGC family protein kinase 0.0406 0.1237 0.9374
Echinococcus multilocularis cyclin dependent kinase 5 0.0399 0.1205 0.2679
Schistosoma mansoni serine/threonine protein kinase 0.0399 0.1205 0.2679
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0399 0.1205 0.1205
Entamoeba histolytica protein kinase, putative 0.0406 0.1237 0.9146
Echinococcus multilocularis cyclin dependent kinase 0.0399 0.1205 0.2679
Trichomonas vaginalis cyclin B3, putative 0.0269 0.0577 0.2672
Echinococcus multilocularis cyclin dependent kinase 1 0.0399 0.1205 0.2679
Trichomonas vaginalis cyclins, putative 0.0418 0.1299 1
Giardia lamblia Aurora kinase 0.0406 0.1237 0.9146
Brugia malayi serine/threonine kinase 12 0.0406 0.1237 0.0701
Plasmodium falciparum serine/threonine protein kinase, putative 0.0406 0.1237 1
Echinococcus multilocularis cyclin B 0.0418 0.1299 0.3077
Brugia malayi cell division control protein 2 homolog 0.0399 0.1205 0.0667
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0406 0.1237 1
Trypanosoma cruzi CYC2-like cyclin, putative 0.0418 0.1299 1
Trichomonas vaginalis cyclins, putative 0.0418 0.1299 1
Echinococcus granulosus cyclin dependent kinase 5 0.0399 0.1205 0.2679
Trichomonas vaginalis cyclin B, putative 0.0418 0.1299 1
Trichomonas vaginalis cyclins, putative 0.0269 0.0577 0.2672
Trichomonas vaginalis CMGC family protein kinase 0.0399 0.1205 0.9052
Brugia malayi Cyclin, N-terminal domain containing protein 0.0418 0.1299 0.0766
Echinococcus granulosus cyclin dependent kinase 1 0.0399 0.1205 0.2679
Trichomonas vaginalis cyclin B, putative 0.0269 0.0577 0.2672
Entamoeba histolytica protein kinase , putative 0.0406 0.1237 0.9146
Trichomonas vaginalis CMGC family protein kinase 0.0399 0.1205 0.9052
Trypanosoma cruzi cyclin, putative 0.0418 0.1299 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0399 0.1205 0.8707
Echinococcus granulosus beta-adrenergic receptor kinase 0.0755 0.2923 1
Trichomonas vaginalis AGC family protein kinase 0.0406 0.1237 0.9374
Trypanosoma cruzi cyclin, putative 0.0418 0.1299 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0406 0.1237 0.2814
Trichomonas vaginalis AGC family protein kinase 0.0406 0.1237 0.9374
Trichomonas vaginalis cyclin B, putative 0.0418 0.1299 1
Trypanosoma cruzi aurora B kinase, putative 0.0406 0.1237 0.3398
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0399 0.1205 0.1205
Entamoeba histolytica protein kinase, putative 0.0406 0.1237 0.9146
Brugia malayi Protein kinase domain containing protein 0.0399 0.1205 0.0667
Trichomonas vaginalis conserved hypothetical protein 0.0269 0.0577 0.2672
Toxoplasma gondii aurora kinase 0.0406 0.1237 1
Trichomonas vaginalis cyclins, putative 0.0418 0.1299 1
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0406 0.1237 0.9146
Echinococcus multilocularis cyclin dependent kinase 1 0.0399 0.1205 0.2679
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0399 0.1205 0.2679
Schistosoma mansoni serine/threonine protein kinase 0.0399 0.1205 0.2679
Schistosoma mansoni serine/threonine protein kinase 0.0755 0.2923 1
Echinococcus multilocularis G protein coupled receptor kinase 1 0.0678 0.255 0.8409
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0755 0.2923 0.2923
Echinococcus multilocularis beta adrenergic receptor kinase 0.0755 0.2923 1
Entamoeba histolytica cyclin, putative 0.0418 0.1299 1
Trichomonas vaginalis cyclin A, putative 0.0418 0.1299 1
Trypanosoma brucei aurora B kinase 0.0406 0.1237 0.3398
Loa Loa (eye worm) AUR protein kinase 0.0406 0.1237 0.1237
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0406 0.1237 0.2814
Leishmania major cyclin 0.0418 0.1299 1
Loa Loa (eye worm) cyclin domain-containing protein 0.0269 0.0577 0.0577
Brugia malayi Cyclin, N-terminal domain containing protein 0.0418 0.1299 0.0766
Loa Loa (eye worm) hypothetical protein 0.0418 0.1299 0.1299
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0406 0.1237 0.9146
Trichomonas vaginalis cyclins, putative 0.0418 0.1299 1
Schistosoma mansoni serine/threonine protein kinase 0.0755 0.2923 1
Echinococcus granulosus G protein coupled receptor kinase 1 0.0678 0.255 0.8409
Trypanosoma brucei mitotic cyclin 6 0.0418 0.1299 1
Echinococcus granulosus cyclin dependent kinase 0.0399 0.1205 0.2679
Loa Loa (eye worm) cyclin domain-containing protein 0.2221 1 1
Giardia lamblia Kinase, CMGC CDK 0.0399 0.1205 0.8707
Leishmania major protein kinase, putative 0.0406 0.1237 0.3398

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 18.22 uM Cytotoxicity against human SW480 cells after 48 hrs by MTT assay ChEMBL. 23831807
IC50 (functional) > 40 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 23831807

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23831807

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

No literature references available for this target.

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