Detailed information for compound 372178

Basic information

Technical information
  • TDR Targets ID: 372178
  • Name: N-(3-bromophenyl)-4-(2-methylbenzimidazol-1-y l)-1,3-thiazol-2-amine
  • MW: 385.281 | Formula: C17H13BrN4S
  • H donors: 1 H acceptors: 2 LogP: 5.43 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)Nc1scc(n1)n1c(C)nc2c1cccc2
  • InChi: 1S/C17H13BrN4S/c1-11-19-14-7-2-3-8-15(14)22(11)16-10-23-17(21-16)20-13-6-4-5-12(18)9-13/h2-10H,1H3,(H,20,21)
  • InChiKey: FCICQCTVXVYWIE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-bromophenyl)-4-(2-methylbenzimidazol-1-yl)thiazol-2-amine
  • N-(3-bromophenyl)-4-(2-methyl-1-benzimidazolyl)-2-thiazolamine
  • (3-bromophenyl)-[4-(2-methylbenzimidazol-1-yl)thiazol-2-yl]amine

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
Loa Loa (eye worm) dihydrofolate reductase 0.0134 0.2592 0.2954
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0134 0.2589 0.2986
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0134 0.2592 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0085 0.0098
Brugia malayi nuclear hormone receptor 0.0011 0.0102 0.0117
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0061 0.1111 0.1282
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0102 0.0117
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0102 0.0117
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0102 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0102 0.0117
Brugia malayi Pre-SET motif family protein 0.0441 0.8774 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0145 0.2806 0.3237
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0064 0.1172 0.1352
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0102 0.0117
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0102 0.0118
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0102 0.0118
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0134 0.2592 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0102 0.0118
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0134 0.2592 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0134 0.2592 1
Echinococcus granulosus dnaJ subfamily B 0.0436 0.867 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0064 0.1172 0.1352
Echinococcus granulosus histone lysine methyltransferase setb 0.0064 0.1172 0.1352
Schistosoma mansoni cpg binding protein 0.0032 0.0537 0.062
Brugia malayi dihydrofolate reductase family protein 0.0134 0.2592 0.2954
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0067 0.124 0.1431
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0102 0.0117
Brugia malayi CXXC zinc finger family protein 0.0031 0.0502 0.0572
Echinococcus granulosus mixed lineage leukemia protein mll 0.001 0.0085 0.0098
Loa Loa (eye worm) histone methyltransferase 0.0012 0.0123 0.014
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0102 0.0117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0102 0.0117
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0102 0.0118
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0102 0.0117
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0102 0.0118
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0134 0.2592 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0102 0.0118
Schistosoma mansoni cpg binding protein 0.0031 0.0502 0.0579
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0102 0.0117
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0102 0.0118
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0102 0.0117
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0102 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0102 0.0117
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0064 0.1172 0.1352
Schistosoma mansoni hypothetical protein 0.0134 0.2589 0.2986
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0102 0.0118
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0134 0.2592 0.5
Schistosoma mansoni thyroid hormone receptor 0.0145 0.2806 0.3237
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0102 0.0118
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0134 0.2592 0.5
Schistosoma mansoni dihydrofolate reductase 0.0134 0.2592 0.2989
Echinococcus multilocularis dihydrofolate reductase 0.0134 0.2592 0.2989
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0102 0.0117
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0134 0.2589 0.2986
Schistosoma mansoni hypothetical protein 0.0436 0.867 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0102 0.0117
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0102 0.0118
Onchocerca volvulus 0.0031 0.0502 0.0404
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0123 0.0142
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Chlamydia trachomatis dihydrofolate reductase 0.0134 0.2592 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0441 0.8774 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0102 0.0117
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0102 0.0118
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0102 0.0118
Loa Loa (eye worm) hypothetical protein 0.0064 0.1172 0.1336
Brugia malayi steroid hormone receptor 0.0011 0.0102 0.0117
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0502 0.0572
Onchocerca volvulus 0.0064 0.1172 0.108
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0102 0.0118
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.0085 0.0098
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0134 0.2592 1
Brugia malayi F/Y-rich N-terminus family protein 0.0012 0.0121 0.0137
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0064 0.1172 0.1352
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0102 0.0117
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0102 0.0118
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0021 0.0024
Trichomonas vaginalis set domain proteins, putative 0.0502 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0102 0.0118
Brugia malayi nuclear receptor NHR-88 0.0011 0.0102 0.0117
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0102 0.0117
Echinococcus granulosus dihydrofolate reductase 0.0134 0.2592 0.2989
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0102 0.0118
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0085 0.0098
Echinococcus multilocularis mixed lineage leukemia protein mll 0.001 0.0085 0.0098
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0102 0.0117
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0064 0.1172 0.1352
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0102 0.0118
Brugia malayi Pre-SET motif family protein 0.0064 0.1172 0.1336
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0102 0.0117
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0102 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0102 0.0117
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0123 0.0142
Schistosoma mansoni coup transcription factor 0.0011 0.0102 0.0118
Schistosoma mansoni thyroid hormone receptor 0.0145 0.2806 0.3237
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0102 0.0117
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0064 0.1172 0.1352
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0102 0.0117
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0102 0.0118
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0102 0.0118
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0102 0.0118
Schistosoma mansoni cpg binding protein 0.0032 0.0537 0.062
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0134 0.2592 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0102 0.0117
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0102 0.0118
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0102 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0102 0.0117
Brugia malayi ecdysteroid receptor 0.0011 0.0102 0.0117
Echinococcus granulosus cpg binding protein 0.0032 0.0537 0.062
Loa Loa (eye worm) hypothetical protein 0.0011 0.0102 0.0117
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0102 0.0118
Brugia malayi Dihydrofolate reductase 0.0134 0.2592 0.2954
Echinococcus multilocularis cpg binding protein 0.0032 0.0537 0.062
Echinococcus multilocularis dnaJ subfamily B 0.0436 0.867 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0064 0.1172 0.0477
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0102 0.0118
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0102 0.0117

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 36 uM Cytotoxicity against proliferating RKOp27 cells after 72 hrs by Alamar Blue assay ChEMBL. 16970401
IC50 (functional) = 36 uM Cytotoxicity against proliferating RKOp27 cells after 72 hrs by Alamar Blue assay ChEMBL. 16970401
IC50 (functional) = 85 uM Cytotoxicity against cell cycle arrested RKOp27 cells after 72 hrs by alamar blue assay ChEMBL. 16970401
IC50 (functional) = 85 uM Cytotoxicity against cell cycle arrested RKOp27 cells after 72 hrs by alamar blue assay ChEMBL. 16970401

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

Bibliographic References

1 literature reference was collected for this gene.

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