Detailed information for compound 1124567

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.178 | Formula: C15H12BrN3O3
  • H donors: 0 H acceptors: 2 LogP: 3.31 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: [N-]=[N+]=N[C@H]1C2=C(OC([C@@H]1Br)(C)C)c1c(C(=O)C2=O)cccc1
  • InChi: 1S/C15H12BrN3O3/c1-15(2)14(16)10(18-19-17)9-12(21)11(20)7-5-3-4-6-8(7)13(9)22-15/h3-6,10,14H,1-2H3/t10-,14+/m0/s1
  • InChiKey: SEEHGZFDYGBTEN-IINYFYTJSA-N  


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
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein 0.0019 0.0314 0.0868
Leishmania major DNA polymerase kappa, putative 0.0019 0.0314 0.0587
Wolbachia endosymbiont of Brugia malayi parvulin-like peptidyl-prolyl isomerase, PPID 0.0011 0.0071 0.5
Echinococcus granulosus dna polymerase kappa 0.0061 0.1646 0.3029
Trypanosoma cruzi phosphatidylinositol (3,5) kinase, putative 0.0014 0.0173 0.0247
Toxoplasma gondii phosphatidylinositol-4-phosphate 5-Kinase 0.0014 0.0173 0.0364
Leishmania major DNA damage repair protein, putative 0.0019 0.0314 0.0587
Trypanosoma brucei hypothetical protein, conserved 0.0019 0.0314 0.0587
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.1046 0.2364
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0314 0.0587
Echinococcus granulosus expressed protein 0.0037 0.0889 0.1636
Echinococcus granulosus dna polymerase eta 0.0141 0.4197 0.7723
Trypanosoma cruzi phosphatidylinositol-4-phosphate 5-kinase, putative 0.0014 0.0173 0.0247
Trypanosoma brucei unspecified product 0.0042 0.1046 0.2364
Loa Loa (eye worm) transcription factor SMAD2 0.0132 0.3915 0.7205
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0158 0.4739 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Treponema pallidum fructose-bisphosphate aldolase 0.0324 1 0.5
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.018 0.5434 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0158 0.4739 1
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase 0.0037 0.0889 0.1636
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.117 0.2152
Loa Loa (eye worm) hypothetical protein 0.0141 0.4197 0.7723
Trypanosoma brucei unspecified product 0.0042 0.1046 0.2364
Trypanosoma brucei hypothetical protein, conserved 0.0019 0.0314 0.0587
Schistosoma mansoni phosphatidylinositol-4-phosphate-5-kinaseputativ e 0.0014 0.0173 0.0318
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.117 0.2152
Trypanosoma brucei phosphatidylinositol-4-phosphate 5-kinase, putative 0.0014 0.0173 0.0247
Trypanosoma brucei phosphatidylinositol (3,5) kinase, putative 0.0014 0.0173 0.0247
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0889 0.0729
Giardia lamblia DINP protein human, muc B family 0.0061 0.1646 0.1499
Trypanosoma brucei DNA damage repair protein, putative 0.0019 0.0314 0.0587
Leishmania major DNA polymerase eta, putative 0.0099 0.2864 0.677
Trichomonas vaginalis rotamase, putative 0.0037 0.0889 0.0729
Loa Loa (eye worm) hypothetical protein 0.0179 0.5406 0.9948
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0036 0.0862 0.0701
Loa Loa (eye worm) pip kinase 1 0.0014 0.0173 0.0318
Trypanosoma brucei DNA polymerase eta, putative 0.0141 0.4197 1
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0014 0.0173 0.0318
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0036 0.0862 0.1916
Schistosoma mansoni terminal deoxycytidyl transferase 0.0061 0.1646 0.3029
Trypanosoma brucei phosphatidylinositol phosphate kinase alpha 0.0014 0.0173 0.0247
Leishmania major DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Brugia malayi FYVE finger-containing phosphoinositide kinase, putative 0.0014 0.0173 0.0318
Trypanosoma brucei DNA polymerase IV, putative 0.0061 0.1646 0.3818
Echinococcus multilocularis Phosphatidylinositol 4 phosphate 5 kinase type 1 0.0014 0.0173 0.0318
Toxoplasma gondii phosphatidylinositol-4-phosphate 5-kinase 0.0014 0.0173 0.0364
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Trypanosoma cruzi phosphatidylinositol-4-phosphate 5-kinase, putative 0.0014 0.0173 0.0247
Trypanosoma brucei chrX additional, unordered contigs 0.0019 0.0314 0.0587
Brugia malayi ImpB/MucB/SamB family protein 0.0141 0.4197 0.7723
Leishmania major phosphatidylinositol (3,5) kinase, putative 0.0014 0.0173 0.0247
Trypanosoma cruzi phosphatidylinositol-4-phosphate 5-kinase type II beta, putative 0.0014 0.0173 0.0247
Mycobacterium ulcerans DNA polymerase IV 0.0061 0.1646 0.3012
Trypanosoma cruzi DNA polymerase eta, putative 0.0099 0.2864 0.677
Trypanosoma cruzi phosphatidylinositol-4-phosphate 5-kinase-like, putative 0.0014 0.0173 0.0247
Leishmania major DNA polymerase eta, putative 0.0141 0.4197 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.117 0.2152
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Trypanosoma cruzi DNA damage repair protein, putative 0.0019 0.0314 0.0587
Toxoplasma gondii peptidylprolyl isomerase 0.0036 0.0862 0.283
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.117 0.2152
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.018 0.5434 1
Trypanosoma brucei unspecified product 0.0061 0.1646 0.3818
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.117 0.2152
Schistosoma mansoni rotamase 0.0037 0.0889 0.1636
Trypanosoma cruzi DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Trypanosoma cruzi phosphatidylinositol-4-phosphate 5-kinase-like, putative 0.0014 0.0173 0.0247
Trypanosoma cruzi DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Schistosoma mansoni DNA polymerase IV / kappa 0.0019 0.0314 0.0577
Giardia lamblia Fructose-bisphosphate aldolase 0.0324 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0132 0.3915 0.7205
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0158 0.4739 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0061 0.1646 0.3029
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Trichomonas vaginalis rotamase, putative 0.0036 0.0862 0.0701
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.018 0.5434 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0061 0.1646 0.1499
Trypanosoma brucei DNA polymerase IV, putative 0.0061 0.1646 0.3818
Leishmania major phosphatidylinositol-4-phosphate 5-kinase-like, putative 0.0014 0.0173 0.0247
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.1046 0.2364
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0019 0.0314 0.0868
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0141 0.4197 1
Toxoplasma gondii phosphatidylinositol-4-phosphate 5-Kinase 0.0014 0.0173 0.0364
Loa Loa (eye worm) FYVE finger-containing phosphoinositide kinase 0.0014 0.0173 0.0318
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 0.0037 0.0889 0.1636
Trypanosoma cruzi DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0061 0.1646 0.3029
Echinococcus multilocularis phosphatidylinositol phosphate 5 kinase type III 0.0014 0.0173 0.0318
Brugia malayi ImpB/MucB/SamB family protein 0.0061 0.1646 0.3029
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0061 0.1646 0.1499
Plasmodium falciparum DNA repair protein REV1, putative 0.0019 0.0314 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Loa Loa (eye worm) pip kinase 2 0.018 0.5434 1
Leishmania major phosphatidylinositol-4-phosphate-5-kinase-likep ro tein 0.0014 0.0173 0.0247
Schistosoma mansoni DNA polymerase eta 0.0141 0.4197 0.7723
Plasmodium vivax DNA repair protein REV1, putative 0.0019 0.0314 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.117 0.2152
Trypanosoma cruzi hypothetical protein, conserved 0.0019 0.0314 0.0587
Brugia malayi Pip kinase protein 2 0.018 0.5434 1
Trypanosoma brucei DNA polymerase IV, putative 0.0061 0.1646 0.3818
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Brugia malayi Pip kinase protein 1 0.0014 0.0173 0.0318
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Loa Loa (eye worm) hypothetical protein 0.0019 0.0314 0.0577
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0061 0.1646 0.3818
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.117 0.2152
Echinococcus multilocularis expressed protein 0.0037 0.0889 0.1636
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type I 0.0014 0.0173 0.0318
Schistosoma mansoni hypothetical protein 0.0168 0.5057 0.9305
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.117 0.2152
Brugia malayi N-terminal motif family protein 0.0179 0.5406 0.9948
Trypanosoma cruzi phosphatidylinositol 4-phosphate 5-kinase alpha, putative 0.0014 0.0173 0.0247
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0036 0.0862 0.1916
Giardia lamblia DNA damage repair protein 0.0019 0.0314 0.0143
Trypanosoma brucei DNA damage repair protein, putative 0.0019 0.0314 0.0587
Loa Loa (eye worm) hypothetical protein 0.018 0.5434 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0061 0.1646 0.1499
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0099 0.2864 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0042 0.1046 0.2364
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Mycobacterium ulcerans DNA polymerase IV 0.0061 0.1646 0.3012
Leishmania major phosphatidylinositol-4-phosphate 5-kinase-like protein 0.0014 0.0173 0.0247
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Brugia malayi polk-prov protein 0.0019 0.0314 0.0577
Echinococcus multilocularis geminin 0.0168 0.5057 0.9305
Echinococcus granulosus geminin 0.0168 0.5057 0.9305
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0324 1 1
Trypanosoma cruzi DNA damage repair protein, putative 0.0019 0.0314 0.0587
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Onchocerca volvulus 0.018 0.5434 1
Echinococcus multilocularis dna polymerase eta 0.0141 0.4197 0.7723
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0036 0.0862 0.1916
Trypanosoma cruzi DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Loa Loa (eye worm) FYVE zinc finger family protein 0.0014 0.0173 0.0318
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0061 0.1646 0.3029
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.018 0.5434 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0314 0.0587
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.117 0.2152
Echinococcus multilocularis dna polymerase kappa 0.0061 0.1646 0.3029
Trypanosoma cruzi phosphatidylinositol-4-phosphate 5-kinase, putative 0.0014 0.0173 0.0247
Trypanosoma brucei DNA polymerase kappa, putative 0.0061 0.1646 0.3818
Echinococcus granulosus Phosphatidylinositol 4 phosphate 5 kinase type 1 0.0014 0.0173 0.0318
Brugia malayi MH2 domain containing protein 0.0132 0.3915 0.7205
Echinococcus granulosus phosphatidylinositol phosphate 5 kinase type III 0.0014 0.0173 0.0318
Schistosoma mansoni hypothetical protein 0.0168 0.5057 0.9305
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0014 0.0173 0.0318
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Trypanosoma brucei phosphatidylinositol-4-phosphate 5-kinase, putative 0.0014 0.0173 0.0247
Trypanosoma cruzi hypothetical protein, conserved 0.0019 0.0314 0.0587
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0061 0.1646 0.3029
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0324 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0036 0.0862 0.1916

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.43 uM Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (functional) = 1.54 uM Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (functional) = 1.93 uM Cytotoxicity against human SF295 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (ADMET) = 2.1 uM Cytotoxicity against human PBMC after 72 hrs by alamar blue assay ChEMBL. 20378360
IC50 (functional) = 2.42 uM Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay ChEMBL. 21115213
IC50 (ADMET) = 3.58 uM Cytotoxicity against human PBMC cells after 72 hrs by Alamar Blue assay ChEMBL. 21115213
IC50 (functional) = 23.4 uM Antitrypanosomal activity against Trypanosoma cruzi Y blood stream trypomastigotes after 24 hrs ChEMBL. 20378360

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 20378360

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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