Detailed information for compound 1450028

Basic information

Technical information
  • TDR Targets ID: 1450028
  • Name: 4-[[4-[(4-chlorophenyl)carbamoyl]cyclohexyl]m ethylsulfamoyl]thiophene-2-carboxamide
  • MW: 455.979 | Formula: C19H22ClN3O4S2
  • H donors: 3 H acceptors: 4 LogP: 2.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCC(CC1)CNS(=O)(=O)c1csc(c1)C(=O)N)Nc1ccc(cc1)Cl
  • InChi: 1S/C19H22ClN3O4S2/c20-14-5-7-15(8-6-14)23-19(25)13-3-1-12(2-4-13)10-22-29(26,27)16-9-17(18(21)24)28-11-16/h5-9,11-13,22H,1-4,10H2,(H2,21,24)(H,23,25)
  • InChiKey: GMAVHKSKYIVNNV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[4-[[(4-chlorophenyl)amino]-oxomethyl]cyclohexyl]methylsulfamoyl]-2-thiophenecarboxamide
  • G017-6284
  • NCGC00128225-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Leishmania major acetyl-CoA carboxylase, putative 0.0953 1 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0953 1 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0129 0.0769 0.0927
Schistosoma mansoni acetyl-CoA carboxylase 0.0953 1 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8656 0.8544
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0363 0.3389 1
Echinococcus multilocularis carboxylesterase 5A 0.0222 0.1808 0.1126
Echinococcus granulosus acetylcholinesterase 0.0222 0.1808 0.1126
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0129 0.0769 0.0541
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0129 0.0769 0.2268
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0179 0.1331 0.5
Echinococcus granulosus acetylcholinesterase 0.0222 0.1808 0.1126
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0363 0.3389 1
Mycobacterium ulcerans pyruvate carboxylase 0.0363 0.3389 1
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0129 0.0769 0.0927
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0129 0.0769 0.0927
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.069 0.7049 1
Echinococcus multilocularis acetylcholinesterase 0.0222 0.1808 0.1126
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0363 0.3389 0.3226
Toxoplasma gondii pyruvate carboxylase 0.0363 0.3389 0.3226
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0363 0.3389 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0363 0.3389 1
Leishmania major carboxylase, putative 0.0363 0.3389 0.3226
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0363 0.3389 0.3226
Trypanosoma brucei acetyl-CoA carboxylase 0.0953 1 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0129 0.0769 0.0541
Echinococcus granulosus carboxylesterase 5A 0.0222 0.1808 0.1126
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.092 0.9626 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0363 0.3389 0.3226
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0129 0.0769 0.2268
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0363 0.3389 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0363 0.3389 0.2839
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0129 0.0769 0.2268
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0363 0.3389 0.3226
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0953 1 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0129 0.0769 0.1676
Brugia malayi Carboxyl transferase domain containing protein 0.092 0.9626 1
Echinococcus multilocularis acetylcholinesterase 0.0222 0.1808 0.1126
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0363 0.3389 0.5531
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0363 0.3389 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0363 0.3389 0.5531
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8656 0.8544
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0085 0.0269 0.0794
Trypanosoma brucei unspecified product 0.0239 0.1996 0.1798
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0163 0.1143 0.5
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0085 0.0269 0.0794
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0129 0.0769 0.0541
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0129 0.0769 0.0541
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8656 0.8623
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0129 0.0769 0.2268
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0085 0.0269 0.0794
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0082 0.0241 0.0711
Schistosoma mansoni pyruvate carboxylase 0.0363 0.3389 0.3226
Trichomonas vaginalis aldehyde oxidase, putative 0.0179 0.1331 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0222 0.1808 0.1606
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0163 0.1143 0.5
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0953 1 1
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0119 0.0653 0.1925
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0363 0.3389 0.2839
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0129 0.0769 0.2268
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0363 0.3389 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.069 0.7049 1
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0179 0.1331 0.5
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0129 0.0769 0.2268
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0129 0.0769 0.2268
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0129 0.0769 0.2268
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0129 0.0769 0.0541
Chlamydia trachomatis biotin carboxylase 0.033 0.3015 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.059 0.5933 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0363 0.3389 0.3226

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.5849 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 2.3109 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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.

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