Detailed information for compound 1771893

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.246 | Formula: C25H20Br2N2O2
  • H donors: 0 H acceptors: 1 LogP: 7.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Brc1ccc(cc1)C(=O)C[n+]1ccn(c1)C(c1ccc2c(c1)c1ccccc1o2)C.[Br-]
  • InChi: 1S/C25H20BrN2O2.BrH/c1-17(19-8-11-25-22(14-19)21-4-2-3-5-24(21)30-25)28-13-12-27(16-28)15-23(29)18-6-9-20(26)10-7-18;/h2-14,16-17H,15H2,1H3;1H/q+1;/p-1
  • InChiKey: ZYJHUFGCGJEVKQ-UHFFFAOYSA-M  


Substructure search Similarity search

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
Leishmania major CYC2-like cyclin, putative,cyclin 6, putative 0.0015 0.037 0.1279
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0038 0.1444 0.2088
Loa Loa (eye worm) hypothetical protein 0.0015 0.037 0.0535
Trichomonas vaginalis cyclins, putative 0.0015 0.037 0.256
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0038 0.1444 0.4994
Giardia lamblia Kinase, CMGC CDK 0.0038 0.1444 0.9255
Echinococcus granulosus cyclin B3 1 0.0015 0.037 0.037
Echinococcus multilocularis neuroglian 0.0011 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0009 0.0071 0.0103
Trypanosoma brucei cdc2-related kinase 1 0.0038 0.1444 0.4994
Loa Loa (eye worm) hypothetical protein 0.0069 0.2892 0.4181
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.003 0.103 0.356
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0008 0.0036 0.0124
Trypanosoma cruzi cdc2-related kinase 3 0.0038 0.1444 0.4994
Loa Loa (eye worm) hypothetical protein 0.0009 0.0071 0.0103
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.1444 0.1487
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0221 1 1
Trichomonas vaginalis cyclin B, putative 0.0015 0.037 0.256
Entamoeba histolytica cyclin family protein 0.0015 0.037 0.2369
Entamoeba histolytica cyclin family protein 0.0015 0.037 0.2369
Trypanosoma brucei cdc2-related kinase 3 0.0038 0.1444 0.4994
Echinococcus multilocularis cyclins 0.0015 0.037 0.037
Echinococcus granulosus tyrosine protein kinase Lyn 0.0008 0.0036 0.0036
Trypanosoma cruzi CYC2-like cyclin, putative 0.0015 0.037 0.1279
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0068 0.2837 0.981
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0038 0.1444 0.2088
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0069 0.2892 1
Plasmodium falciparum protein kinase, putative 0.0008 0.0036 0.0247
Schistosoma mansoni cell adhesion molecule 0.0012 0.0211 0.0217
Echinococcus granulosus G2:mitotic specific cyclin B3 0.0015 0.037 0.037
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0009 0.0071 0.0071
Echinococcus multilocularis cyclins 0.0015 0.037 0.037
Giardia lamblia Hypothetical protein 0.0041 0.1561 1
Trichomonas vaginalis cyclin A, putative 0.0015 0.037 0.256
Loa Loa (eye worm) hypothetical protein 0.0009 0.0071 0.0103
Leishmania major cyclin 0.0015 0.037 0.1279
Schistosoma mansoni vesicular amine transporter 0.0009 0.0071 0.0074
Trypanosoma cruzi cyclin, putative 0.0015 0.037 0.1279
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0069 0.2892 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0038 0.1444 0.1444
Brugia malayi Protein kinase domain containing protein 0.0038 0.1444 0.2088
Loa Loa (eye worm) hypothetical protein 0.0038 0.1409 0.2036
Echinococcus multilocularis cyclin dependent kinase 0.0038 0.1444 0.1444
Giardia lamblia Hypothetical protein 0.0015 0.037 0.2369
Onchocerca volvulus 0.0069 0.2892 0.4478
Mycobacterium ulcerans hypothetical protein 0.0041 0.1561 0.5
Schistosoma mansoni protein kinase 0.0008 0.0036 0.0037
Loa Loa (eye worm) cyclin domain-containing protein 0.0015 0.037 0.0535
Leishmania major protein kinase, putative 0.0008 0.0036 0.0124
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0038 0.1444 1
Echinococcus granulosus Immunoglobulin 0.0009 0.0071 0.0071
Onchocerca volvulus Tyrosine kinase homolog 0.0145 0.6459 1
Loa Loa (eye worm) TK protein kinase 0.001 0.0109 0.0158
Entamoeba histolytica protein kinase, putative 0.0008 0.0028 0.0176
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0038 0.1444 0.2088
Echinococcus granulosus cyclin dependent kinase 0.0038 0.1444 0.1444
Echinococcus granulosus cyclins 0.0015 0.037 0.037
Plasmodium vivax protein kinase Crk2 0.0038 0.1444 1
Entamoeba histolytica leucine-rich repeat domain-containing protein 0.0008 0.0028 0.0176
Trichomonas vaginalis CMGC family protein kinase 0.0038 0.1444 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.001 0.0109 0.0158
Schistosoma mansoni cyclin B3 0.0015 0.037 0.0381
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0155 0.6917 1
Entamoeba histolytica hypothetical protein 0.0008 0.0028 0.0176
Trichomonas vaginalis cyclins, putative 0.0015 0.037 0.256
Brugia malayi Immunoglobulin I-set domain containing protein 0.0155 0.6917 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0069 0.2892 1
Trichomonas vaginalis cyclin B, putative 0.0015 0.037 0.256
Echinococcus multilocularis activin receptor type 0.0008 0.0036 0.0036
Echinococcus granulosus cyclins 0.0015 0.037 0.037
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0069 0.2892 0.2892
Loa Loa (eye worm) hypothetical protein 0.0014 0.032 0.0463
Trichomonas vaginalis cyclin B, putative 0.0015 0.037 0.256
Brugia malayi Immunoglobulin I-set domain containing protein 0.0009 0.0071 0.0103
Loa Loa (eye worm) hypothetical protein 0.0015 0.037 0.0535
Brugia malayi hypothetical protein 0.0009 0.0071 0.0103
Echinococcus granulosus cyclins 0.0015 0.037 0.037
Trypanosoma brucei STE/STE11 serine/threonine-protein kinase, putative 0.0008 0.0036 0.0124
Brugia malayi Cyclin, N-terminal domain containing protein 0.0015 0.037 0.0535
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0008 0.0036 0.0036
Entamoeba histolytica protein kinase domain containing protein 0.0008 0.0036 0.0229
Loa Loa (eye worm) hypothetical protein 0.0009 0.0071 0.0103
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0008 0.0036 0.0124
Toxoplasma gondii hypothetical protein 0.0012 0.0194 0.1346
Giardia lamblia Cyclin A 0.0015 0.037 0.2369
Echinococcus granulosus cyclin dependent kinase 1 0.0038 0.1444 0.1444
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0038 0.1444 0.1444
Echinococcus multilocularis cyclin B 0.0015 0.037 0.037
Echinococcus multilocularis cyclin b3 0.0015 0.037 0.037
Trichomonas vaginalis cyclins, putative 0.0015 0.037 0.256
Schistosoma mansoni serine/threonine protein kinase 0.0214 0.9713 1
Trichomonas vaginalis conserved hypothetical protein 0.0015 0.037 0.256
Trichomonas vaginalis cyclin B, putative 0.0015 0.037 0.256
Trichomonas vaginalis cyclin D, putative 0.0015 0.037 0.256
Trichomonas vaginalis cyclin B3, putative 0.0015 0.037 0.256
Giardia lamblia Hypothetical protein 0.0041 0.1561 1
Trichomonas vaginalis cyclins, putative 0.0015 0.037 0.256
Loa Loa (eye worm) hypothetical protein 0.0014 0.032 0.0463
Loa Loa (eye worm) TK/ROR protein kinase 0.001 0.0109 0.0158
Giardia lamblia Kinase, CMGC CDK 0.0038 0.1444 0.9255
Brugia malayi Cyclin, N-terminal domain containing protein 0.0015 0.037 0.0535
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0068 0.2837 0.981
Toxoplasma gondii calcium dependent protein kinase CDPK8 0.0008 0.0036 0.0247
Echinococcus multilocularis cyclins 0.0015 0.037 0.037
Trypanosoma cruzi cyclin 6, putative 0.0015 0.037 0.1279
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.003 0.103 0.356
Loa Loa (eye worm) hypothetical protein 0.0068 0.2837 0.4102
Trichomonas vaginalis CMGC family protein kinase 0.0038 0.1444 1
Trichomonas vaginalis CMGC family protein kinase 0.0038 0.1444 1
Giardia lamblia G2/mitotic-specific cyclin B 0.0015 0.037 0.2369
Trypanosoma cruzi cdc2-related kinase 3 0.0038 0.1444 0.4994
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0012 0.0211 0.0211
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0038 0.1444 0.4994
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0068 0.2837 0.981
Schistosoma mansoni tyrosine kinase 0.0013 0.0249 0.0256
Echinococcus granulosus tyrosine protein kinase transmembrane receptor 0.001 0.0109 0.0109
Echinococcus multilocularis cyclins 0.0015 0.037 0.037
Echinococcus multilocularis cyclin dependent kinase 1 0.0038 0.1444 0.1444
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0009 0.0071 0.0074
Echinococcus multilocularis cyclins 0.0015 0.037 0.037
Entamoeba histolytica cell division protein kinase 2, putative 0.0038 0.1444 0.9255
Schistosoma mansoni cyclin B 0.0015 0.037 0.0381
Echinococcus granulosus cyclin B 0.0015 0.037 0.037
Trypanosoma cruzi cdc2-related kinase 1 0.0038 0.1444 0.4994
Loa Loa (eye worm) hypothetical protein 0.001 0.0099 0.0143
Echinococcus granulosus cyclins 0.0015 0.037 0.037
Trypanosoma cruzi cyclin, putative 0.0015 0.037 0.1279
Trichomonas vaginalis cyclin B, putative 0.0015 0.037 0.256
Schistosoma mansoni cyclins 0.0015 0.037 0.0381
Brugia malayi Cyclin, N-terminal domain containing protein 0.0015 0.037 0.0535
Echinococcus multilocularis Immunoglobulin 0.0009 0.0071 0.0071
Echinococcus multilocularis tyrosine protein kinase transmembrane receptor 0.001 0.0109 0.0109
Entamoeba histolytica hypothetical protein 0.0008 0.0028 0.0176
Schistosoma mansoni nephrin 0.0011 0.0181 0.0186
Trichomonas vaginalis cyclins, putative 0.0015 0.037 0.256
Trypanosoma brucei mitotic cyclin 6 0.0015 0.037 0.1279
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0069 0.2892 0.2892
Echinococcus granulosus cyclin b3 0.0015 0.037 0.037
Echinococcus multilocularis G2:mitotic specific cyclin B3 0.0015 0.037 0.037
Echinococcus multilocularis cyclins 0.0015 0.037 0.037
Echinococcus granulosus neuroglian 0.0011 0.0181 0.0181
Schistosoma mansoni 6-phosphofructokinase 0.0069 0.2892 0.2978
Echinococcus multilocularis Immunoglobulin 0.0009 0.0071 0.0071
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0069 0.2892 1
Brugia malayi cell division control protein 2 homolog 0.0038 0.1444 0.2088
Echinococcus granulosus twitchin 0.0012 0.0216 0.0216
Onchocerca volvulus 0.0135 0.5993 0.9279
Entamoeba histolytica cyclin, putative 0.0015 0.037 0.2369
Schistosoma mansoni protein kinase 0.0008 0.0036 0.0037
Echinococcus granulosus defective proboscis extension response 0.0009 0.0071 0.0071
Echinococcus granulosus cyclins 0.0015 0.037 0.037
Onchocerca volvulus 0.0015 0.037 0.0572
Echinococcus granulosus cyclin dependent kinase 5 0.0038 0.1444 0.1444
Echinococcus multilocularis cyclins 0.0015 0.037 0.037
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0041 0.1561 0.5
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0008 0.0036 0.0036
Schistosoma mansoni tyrosine kinase 0.0014 0.0287 0.0296
Entamoeba histolytica cell division protein kinase 2, putative 0.0038 0.1444 0.9255
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0041 0.1561 1
Echinococcus multilocularis cyclin B3 1 0.0015 0.037 0.037
Loa Loa (eye worm) hypothetical protein 0.0012 0.0211 0.0305
Schistosoma mansoni protein kinase 0.0008 0.0036 0.0037
Echinococcus granulosus roundabout 2 0.0014 0.032 0.032
Echinococcus multilocularis cyclin dependent kinase 5 0.0038 0.1444 0.1444
Loa Loa (eye worm) hypothetical protein 0.0009 0.0071 0.0103
Entamoeba histolytica cyclin, putative 0.0015 0.037 0.2369
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.003 0.103 0.356
Echinococcus multilocularis roundabout 2 0.0014 0.032 0.032
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0068 0.2837 0.981
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.1444 0.1487
Trypanosoma cruzi cdc2-related kinase 1 0.0038 0.1444 0.4994
Entamoeba histolytica hypothetical protein 0.0008 0.0028 0.0176
Loa Loa (eye worm) hypothetical protein 0.004 0.1506 0.2177
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0009 0.0071 0.0074
Trypanosoma brucei protein kinase, putative 0.0008 0.0036 0.0124
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.003 0.103 0.356
Brugia malayi Fibronectin type III domain containing protein 0.0009 0.0071 0.0103
Plasmodium falciparum cyclin 0.0015 0.037 0.256
Plasmodium falciparum protein kinase 5 0.0038 0.1444 1
Echinococcus granulosus activin receptor type 0.0008 0.0036 0.0036
Trichomonas vaginalis cyclin D, putative 0.0015 0.037 0.256

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 11.02 uM Cytotoxicity against human SMMC7721 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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