Detailed information for compound 1644887

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 480.377 | Formula: C23H18BrN3O2S
  • H donors: 0 H acceptors: 4 LogP: 5.01 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)S(=O)(=O)c1nc2ccccc2nc1N1CCc2c(C1)cccc2
  • InChi: 1S/C23H18BrN3O2S/c24-18-9-11-19(12-10-18)30(28,29)23-22(25-20-7-3-4-8-21(20)26-23)27-14-13-16-5-1-2-6-17(16)15-27/h1-12H,13-15H2
  • InChiKey: XRVHZRBDMRPEQI-UHFFFAOYSA-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
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.134 0.1214 0.2905
Trypanosoma brucei acetyl-CoA carboxylase 0.989 1 1
Toxoplasma gondii carbamoylphosphate synthetase 0.0851 0.0712 0.0529
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3767 0.3708 0.3584
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.134 0.1214 0.172
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.134 0.1214 0.2905
Toxoplasma gondii pyruvate carboxylase 0.3767 0.3708 0.3584
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.134 0.1214 0.2905
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.134 0.1214 0.2905
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1687 0.157 0.5
Chlamydia trachomatis biotin carboxylase 0.3421 0.3352 1
Schistosoma mansoni acetyl-CoA carboxylase 0.989 1 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0851 0.0712 0.1476
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.134 0.1214 0.2905
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.989 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.3767 0.3708 1
Echinococcus multilocularis tumor protein p63 0.0394 0.0242 0.0242
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.3767 0.3708 0.3708
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0851 0.0712 0.1476
Schistosoma mansoni aspartate carbamoyltransferase 0.0851 0.0712 0.0712
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.3767 0.3708 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.9544 0.9644 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.134 0.1214 0.2905
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0851 0.0712 0.0874
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0346 0.0193 0.0193
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7157 0.7192 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.3767 0.3708 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.134 0.1214 0.1041
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.3767 0.3708 0.3584
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0346 0.0193 0.0193
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.3767 0.3708 1
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0346 0.0193 0.0193
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.134 0.1214 0.1041
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.3767 0.3708 1
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0851 0.0712 0.0712
Brugia malayi Carboxyl transferase domain containing protein 0.9544 0.9644 1
Echinococcus granulosus microtubule associated protein 2 0.0805 0.0664 0.0481
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.134 0.1214 0.2905
Trypanosoma brucei unspecified product 0.2477 0.2382 0.2232
Echinococcus granulosus tumor protein p63 0.0394 0.0242 0.005
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3767 0.3708 0.5922
Schistosoma mansoni pyruvate carboxylase 0.3767 0.3708 0.3708
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.3767 0.3708 1
Plasmodium falciparum carbamoyl phosphate synthetase 0.0851 0.0712 0.0742
Schistosoma mansoni microtubule-associated protein tau 0.0805 0.0664 0.0664
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.134 0.1214 0.2905
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.134 0.1214 0.1041
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.134 0.1214 0.3233
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.7157 0.7192 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.134 0.1214 0.2905
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.3767 0.3708 0.3584
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.134 0.1214 0.2905
Leishmania major carbamoyl-phosphate synthase, putative 0.0851 0.0712 0.0529
Trypanosoma cruzi acetyl-CoA carboxylase 0.6123 0.6129 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3767 0.3708 0.3708
Leishmania major carboxylase, putative 0.3767 0.3708 0.3584
Leishmania major acetyl-CoA carboxylase, putative 0.989 1 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.3767 0.3708 0.3584
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.134 0.1214 0.1214
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1687 0.157 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.134 0.1214 0.172
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0851 0.0712 0.0874
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.134 0.1214 0.2905
Echinococcus multilocularis microtubule associated protein 2 0.0805 0.0664 0.0664
Mycobacterium ulcerans pyruvate carboxylase 0.3767 0.3708 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.3767 0.3708 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.134 0.1214 0.1041
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0851 0.0712 0.0712
Echinococcus multilocularis Biotin lipoyl attachment 0.0346 0.0193 0.0193
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0346 0.0193 0.0193
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0851 0.0712 0.0742
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.3767 0.3708 0.3708
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.134 0.1214 0.172
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0346 0.0193 0.0193
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.3767 0.3708 0.5922
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.134 0.1214 0.2905
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.134 0.1214 0.1214
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0346 0.0193 0.0193
Treponema pallidum pyruvate carboxylase subunit B 0.0346 0.0193 0.5
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0851 0.0712 0.0529
Leishmania major propionyl-coa carboxylase beta chain, putative 0.134 0.1214 0.1041
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.989 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.989 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.61 uM Cytotoxicity against human HL60 cells after 72 hrs by MTT assay ChEMBL. 22480851
IC50 (functional) > 50 uM Cytotoxicity against human PC3 cells after 72 hrs by MTT assay ChEMBL. 22480851

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22480851

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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