Detailed information for compound 1605600

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.311 | Formula: C20H13BrN4O3S
  • H donors: 2 H acceptors: 3 LogP: 3.83 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1csc(n1)c1nc([nH]c1c1ccc2c(c1)OCO2)c1ccc(cc1)C(=O)N
  • InChi: 1S/C20H13BrN4O3S/c21-15-8-29-20(23-15)17-16(12-5-6-13-14(7-12)28-9-27-13)24-19(25-17)11-3-1-10(2-4-11)18(22)26/h1-8H,9H2,(H2,22,26)(H,24,25)
  • InChiKey: KPHSERJRYUBQDL-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens activin A receptor, type IB Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
Loa Loa (eye worm) TKL/STKR/TYPE1 protein kinase Get druggable targets OG5_129709 All targets in OG5_129709
Schistosoma japonicum ko:K04674 transforming growth factor, beta receptor I, putative Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus multilocularis TGF beta receptor type 1 Get druggable targets OG5_129709 All targets in OG5_129709
Echinococcus granulosus TGF-beta receptor type-1 Get druggable targets OG5_129709 All targets in OG5_129709
Brugia malayi bone morphogenetic protein type 1 receptor Get druggable targets OG5_129709 All targets in OG5_129709
Schistosoma mansoni protein kinase Get druggable targets OG5_129709 All targets in OG5_129709

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
Chlamydia trachomatis biotin carboxylase 0.0319 0.2433 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0922 1 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0351 0.2839 0.2839
Schistosoma mansoni protein kinase 0.0191 0.0835 0.0835
Brugia malayi Carboxyl transferase domain containing protein 0.089 0.9595 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0922 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0351 0.2839 0.2839
Schistosoma mansoni acetyl-CoA carboxylase 0.0922 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0922 1 1
Schistosoma mansoni pyruvate carboxylase 0.0351 0.2839 0.2839
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0351 0.2839 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0667 0.6803 0.5
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0157 0.0405 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0351 0.2839 1
Trypanosoma brucei unspecified product 0.0231 0.1329 0.1329
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0667 0.6803 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.0571 0.5594 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0157 0.0405 0.5
Echinococcus multilocularis TGF beta receptor type 1 0.0191 0.0835 0.0835
Mycobacterium ulcerans pyruvate carboxylase 0.0351 0.2839 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0351 0.2839 0.2839
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0351 0.2839 1
Echinococcus granulosus TGF-beta receptor type-1 0.0191 0.0835 0.0835
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0351 0.2839 0.2839
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0351 0.2839 0.2839
Leishmania major carboxylase, putative 0.0351 0.2839 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0351 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0351 0.2839 0.2839
Leishmania major acetyl-CoA carboxylase, putative 0.0922 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0351 0.2839 0.5074
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0351 0.2839 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0351 0.2839 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0351 0.2839 0.2839
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.089 0.9595 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0351 0.2839 1
Echinococcus granulosus TGF beta receptor type 1 0.0191 0.0835 0.0835
Toxoplasma gondii pyruvate carboxylase 0.0351 0.2839 0.2839
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0351 0.2839 0.5074
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0922 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 270 nM Inhibition of human recombinant GST-fused ALK5 using TMB substrate after 30 mins by ELISA ChEMBL. 22325945
IC50 (binding) = 390 nM Inhibition of human recombinant ALK5 activity in human A549 cells assessed as TGFbeta-induced smad2/3 phosphorylation after 2 hrs by fluorescence assay ChEMBL. 22325945

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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