Detailed information for compound 1612698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.016 | Formula: C24H28ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 5.11 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)N1CCN(CC1)CCCCNS(=O)(=O)c1cccc2c1cccc2
  • InChi: 1S/C24H28ClN3O2S/c25-21-9-6-10-22(19-21)28-17-15-27(16-18-28)14-4-3-13-26-31(29,30)24-12-5-8-20-7-1-2-11-23(20)24/h1-2,5-12,19,26H,3-4,13-18H2
  • InChiKey: UNQFORPOTLZMLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1069 0.3226 0.3226
Leishmania major acetyl-CoA carboxylase, putative 0.2805 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.038 0.0541 0.0541
Schistosoma mansoni pyruvate carboxylase 0.1069 0.3226 0.3226
Brugia malayi Carboxyl transferase domain containing protein 0.2707 0.9617 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1069 0.3226 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0478 0.0924 0.5
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1069 0.3226 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1069 0.3226 0.3226
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1069 0.3226 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.038 0.0541 0.0927
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.038 0.0541 0.1676
Trypanosoma cruzi acetyl-CoA carboxylase 0.1737 0.5832 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0466 0.0876 0.0876
Echinococcus granulosus tm gpcr rhodopsin 0.1011 0.3003 0.2603
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.2209 0.7675 0.7675
Mycobacterium ulcerans pyruvate carboxylase 0.1069 0.3226 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1069 0.3226 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1069 0.3226 0.3226
Giardia lamblia Dipeptidyl-peptidase I precursor 0.2209 0.7675 1
Chlamydia trachomatis biotin carboxylase 0.097 0.2843 1
Toxoplasma gondii pyruvate carboxylase 0.1069 0.3226 0.3226
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.2209 0.7675 1
Toxoplasma gondii cathepsin CPC1 0.2209 0.7675 0.7675
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.038 0.0541 0.1676
Giardia lamblia Encystation-specific protease 0.0838 0.2328 0.2079
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1069 0.3226 0.5531
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.038 0.0541 0.1676
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.1371 0.4406 0.5
Schistosoma mansoni acetyl-CoA carboxylase 0.2805 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2805 1 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.038 0.0541 0.0541
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2805 1 1
Trypanosoma brucei unspecified product 0.0703 0.1798 0.1798
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.038 0.0541 0.0541
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1069 0.3226 0.3226
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.2209 0.7675 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1069 0.3226 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2805 1 1
Toxoplasma gondii cathepsin CPC2 0.0838 0.2328 0.2328
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1011 0.3003 0.2603
Leishmania major propionyl-coa carboxylase beta chain, putative 0.038 0.0541 0.0541
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1069 0.3226 0.3226
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0466 0.0876 0.0354
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1069 0.3226 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.2209 0.7675 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.038 0.0541 0.0927
Echinococcus granulosus biogenic amine 5HT receptor 0.0466 0.0876 0.0354
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.0838 0.2328 0.3033
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.038 0.0541 0.1676
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.2209 0.7675 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1069 0.3226 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1069 0.3226 0.5531
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.038 0.0541 0.0541
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.038 0.0541 0.0927
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0838 0.2328 0.2079
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.038 0.0541 0.1676
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.0838 0.2328 0.3033
Toxoplasma gondii preprocathepsin c precursor, putative 0.2209 0.7675 0.7675
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.203 0.6976 0.9089
Giardia lamblia Dipeptidyl-peptidase I precursor 0.0838 0.2328 0.2079
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.038 0.0541 0.1676
Trypanosoma brucei acetyl-CoA carboxylase 0.2805 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.203 0.6976 0.9089
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.038 0.0541 0.1676
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2707 0.9617 0.5
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1069 0.3226 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1069 0.3226 0.2839
Leishmania major carboxylase, putative 0.1069 0.3226 0.3226

Activities

No activities found for this compound.

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

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.