Detailed information for compound 52529

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.415 | Formula: C25H20BrN3OS
  • H donors: 1 H acceptors: 1 LogP: 5.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)n1c(CCc2c[nH]c3c2cc(Br)cc3)nc2c(c1=O)cccc2
  • InChi: 1S/C25H20BrN3OS/c1-31-19-10-8-18(9-11-19)29-24(28-23-5-3-2-4-20(23)25(29)30)13-6-16-15-27-22-12-7-17(26)14-21(16)22/h2-5,7-12,14-15,27H,6,13H2,1H3
  • InChiKey: RKANMAKGSIWYHT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus cholecystokinin B receptor Starlite/ChEMBL References

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) intermediate filament protein 0.0029 0.0508 0.0503
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0162 0.0146
Giardia lamblia Transcriptional regulator, Sir2 family 0.0066 0.1359 0.1075
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0162 0.0146
Loa Loa (eye worm) hypothetical protein 0.0017 0.023 0.0192
Echinococcus granulosus lamin dm0 0.0029 0.0508 0.0493
Brugia malayi T-complex protein 1, beta subunit 0.0026 0.044 0.0429
Giardia lamblia Rrm3p helicase 0.0172 0.3787 0.3917
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0066 0.1359 0.2745
Loa Loa (eye worm) RNA binding protein 0.0068 0.1412 0.1516
Brugia malayi RNA binding protein 0.0068 0.1412 0.1518
Schistosoma mansoni cpg binding protein 0.0031 0.0552 0.0537
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0398 0.8986 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0172 0.3787 0.3778
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.1077 0.1143
Schistosoma mansoni chromatin regulatory protein sir2 0.0398 0.8986 0.8984
Brugia malayi hypothetical protein 0.0163 0.3592 0.396
Loa Loa (eye worm) hypothetical protein 0.0014 0.0162 0.0115
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0398 0.8986 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0158 0.3472 0.9057
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.044 0.0425
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0066 0.1359 0.2745
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0017 0.023 0.0195
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0066 0.1359 0.1512
Loa Loa (eye worm) transcriptional regulator 0.0066 0.1359 0.1456
Schistosoma mansoni hypothetical protein 0.0442 1 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0066 0.1359 1
Echinococcus multilocularis tar DNA binding protein 0.0068 0.1412 0.1399
Brugia malayi intermediate filament protein 0.0029 0.0508 0.0506
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0016 0.0197 0.0155
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0158 0.3472 0.3462
Entamoeba histolytica hypothetical protein, conserved 0.0066 0.1359 0.2745
Schistosoma mansoni chromatin regulatory protein sir2 0.0158 0.3472 0.3462
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0172 0.3787 1
Echinococcus granulosus lamin 0.0029 0.0508 0.0493
Giardia lamblia Sirtuin type 2 0.0066 0.1359 0.1075
Brugia malayi transcriptional regulator, Sir2 family protein 0.0158 0.3472 0.3825
Onchocerca volvulus 0.0163 0.3592 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0066 0.1359 0.1458
Schistosoma mansoni hypothetical protein 0.0017 0.023 0.0215
Echinococcus granulosus GPCR family 2 0.0017 0.023 0.0215
Loa Loa (eye worm) hypothetical protein 0.0054 0.1077 0.114
Echinococcus multilocularis cpg binding protein 0.0033 0.0593 0.0578
Schistosoma mansoni chromatin regulatory protein sir2 0.0066 0.1359 0.1345
Schistosoma mansoni chromatin regulatory protein sir2 0.0066 0.1359 0.1345
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0066 0.1359 0.2745
Echinococcus multilocularis dnaJ subfamily B 0.0442 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.0158 0.3472 0.3462
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0158 0.3472 0.3863
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0066 0.1359 0.1512
Trichomonas vaginalis chaperonin, putative 0.0026 0.044 0.0489
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0066 0.1359 0.1512
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0398 0.8986 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0066 0.1359 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0398 0.8986 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0685 0.0704
Echinococcus multilocularis GPCR, family 2 0.0017 0.023 0.0215
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1412 0.1399
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0059 0.0044
Brugia malayi NAD-dependent deacetylase SIRT1 0.0398 0.8986 1
Schistosoma mansoni lamin 0.0029 0.0508 0.0493
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0172 0.3787 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0031 0.0552 0.0552
Schistosoma mansoni chromatin regulatory protein sir2 0.0066 0.1359 0.1345
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0066 0.1359 0.1345
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0017 0.023 0.0215
Loa Loa (eye worm) hypothetical protein 0.0037 0.0685 0.0701
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.1077 0.114
Loa Loa (eye worm) transcriptional regulator 0.0158 0.3472 0.3823
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0158 0.3472 0.3863
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0158 0.3472 0.9057
Brugia malayi transcriptional regulator, Sir2 family protein 0.0066 0.1359 0.1458
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0059 0.0044
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0172 0.3787 1
Loa Loa (eye worm) hypothetical protein 0.0332 0.7466 0.8297
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0066 0.1359 0.1345
Echinococcus granulosus tar DNA binding protein 0.0068 0.1412 0.1399
Schistosoma mansoni chromatin regulatory protein sir2 0.0158 0.3472 0.3462
Brugia malayi Latrophilin receptor protein 2 0.0017 0.023 0.0195
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0158 0.3472 0.9057
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0398 0.8986 1
Schistosoma mansoni hypothetical protein 0.0017 0.023 0.0215
Schistosoma mansoni hypothetical protein 0.0037 0.0685 0.067
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0017 0.023 0.0215
Schistosoma mansoni cpg binding protein 0.0033 0.0593 0.0578
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0508 0.0503
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0066 0.1359 0.1345
Loa Loa (eye worm) hypothetical protein 0.0398 0.8986 1
Onchocerca volvulus 0.0031 0.0552 0.0141
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0066 0.1359 0.2745
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0017 0.023 0.0215
Loa Loa (eye worm) T-complex protein 1 0.0026 0.044 0.0426
Toxoplasma gondii histone deacetylase SIR2 0.0066 0.1359 1
Brugia malayi cytoplasmic intermediate filament protein 0.0016 0.0197 0.0158
Leishmania major silent information regulator 2, putative 0.0158 0.3472 0.9057
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0066 0.1359 0.5
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1412 0.1399
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1412 0.1399
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.119 0.8166
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0026 0.044 0.0489
Echinococcus granulosus cpg binding protein 0.0033 0.0593 0.0578
Loa Loa (eye worm) hypothetical protein 0.0029 0.0508 0.0503
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0066 0.1359 0.1512
Giardia lamblia Hypothetical protein 0.0158 0.3472 0.3548
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0066 0.1359 0.2745
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0158 0.3472 0.9057
Schistosoma mansoni hypothetical protein 0.0172 0.3787 0.3778
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.044 0.0425
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0508 0.0506
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.1412 0.1516
Brugia malayi T-complex protein 1, beta subunit 0.0026 0.044 0.0429
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1412 0.1399
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0172 0.3787 0.3778
Loa Loa (eye worm) hypothetical protein 0.0029 0.0496 0.0489
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0066 0.1359 0.2745
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0066 0.1359 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.3592 0.3958
Schistosoma mansoni hypothetical protein 0.0017 0.023 0.0215
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0066 0.1359 0.1512
Trypanosoma brucei SIR2-like protein 4, putative 0.0066 0.1359 0.2745
Leishmania major sir2-family protein-like protein 0.0066 0.1359 0.2745
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0172 0.3787 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0066 0.1359 1
Schistosoma mansoni cpg binding protein 0.0033 0.0593 0.0578
Entamoeba histolytica hypothetical protein, conserved 0.0172 0.3787 1
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.1412 0.1518
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0172 0.3787 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0149 0.0101
Echinococcus multilocularis lamin 0.0029 0.0508 0.0493
Toxoplasma gondii histone deacetylase SIR2-like 0.0066 0.1359 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0172 0.3787 1
Schistosoma mansoni lamin 0.0029 0.0508 0.0493
Echinococcus granulosus chromatin regulatory protein sir2 0.0158 0.3472 0.3462
Brugia malayi TAR-binding protein 0.0068 0.1412 0.1518
Brugia malayi CXXC zinc finger family protein 0.0031 0.0552 0.0555
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0066 0.1359 0.1345
Loa Loa (eye worm) TAR-binding protein 0.0068 0.1412 0.1516
Schistosoma mansoni hypothetical protein 0.0017 0.023 0.0215
Plasmodium vivax hypothetical protein, conserved 0.0066 0.1359 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0172 0.3787 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0149 0.0101
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0158 0.3472 0.9057
Schistosoma mansoni intermediate filament proteins 0.0029 0.0508 0.0493
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0026 0.044 0.0425
Echinococcus multilocularis musashi 0.0029 0.0508 0.0493
Echinococcus granulosus intermediate filament protein 0.0029 0.0508 0.0493
Loa Loa (eye worm) latrophilin receptor protein 2 0.0017 0.023 0.0192
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0172 0.3787 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0158 0.3472 0.3462
Echinococcus multilocularis lamin dm0 0.0029 0.0508 0.0493
Loa Loa (eye worm) sirtuin 4 0.0066 0.1359 0.1456
Mycobacterium ulcerans Sir2-like regulatory protein 0.0066 0.1359 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0158 0.3472 0.3462
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0066 0.1352 0.1338
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0026 0.044 0.0425
Loa Loa (eye worm) transcriptional regulator 0.0066 0.1359 0.1456
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0398 0.8986 0.8984
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.1077 0.1143
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0026 0.044 0.0425
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0398 0.8986 0.8984
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0017 0.023 0.0215
Schistosoma mansoni tar DNA-binding protein 0.0068 0.1412 0.1399
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.3787 0.4215

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.037 uM Inhibition of [125I]-CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes. ChEMBL. 2016728
IC50 (binding) = 0.037 uM Inhibition of [125I]-CCK-8 sulfate binding to cholecystokinin type B receptor in mouse brain membranes. ChEMBL. 2016728

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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