Detailed information for compound 1642475

Basic information

Technical information
  • TDR Targets ID: 1642475
  • Name: (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylc arbamoylamino]-2-phenylacetyl]amino]propanoyl amino]-3-(3H-imidazol-4-yl)propanoic acid
  • MW: 560.555 | Formula: C24H25FN6O7S
  • H donors: 6 H acceptors: 8 LogP: 0.65 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: O=C([C@H](c1ccccc1)NC(=O)NS(=O)(=O)c1ccc(cc1)F)NCCC(=O)N[C@H](C(=O)O)Cc1nc[nH]c1
  • InChi: 1S/C24H25FN6O7S/c25-16-6-8-18(9-7-16)39(37,38)31-24(36)30-21(15-4-2-1-3-5-15)22(33)27-11-10-20(32)29-19(23(34)35)12-17-13-26-14-28-17/h1-9,13-14,19,21H,10-12H2,(H,26,28)(H,27,33)(H,29,32)(H,34,35)(H2,30,31,36)/t19-,21-/m0/s1
  • InChiKey: UAIUHNBYPNNWMB-FPOVZHCZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-2-phenyl-acetyl]amino]propanoylamino]-3-(3H-imidazol-4-yl)propanoic acid
  • (2S)-2-[[3-[[(2S)-2-[[[(4-fluorophenyl)sulfonylamino]-oxomethyl]amino]-1-oxo-2-phenylethyl]amino]-1-oxopropyl]amino]-3-(3H-imidazol-4-yl)propanoic acid
  • (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-2-phenyl-acetyl]amino]propanoylamino]-3-(3H-imidazol-4-yl)propionic acid
  • (2S)-2-[3-[[(2S)-2-[(4-fluorophenyl)sulfonylcarbamoylamino]-2-phenyl-ethanoyl]amino]propanoylamino]-3-(3H-imidazol-4-yl)propanoic acid

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 leprae Probable biotinylated protein homolog TB7.3 0.0104 0.0254 0.0614
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0401 0.1269 0.3341
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0025 0.0021
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0104 0.0254 0.0229
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0401 0.1269 0.3233
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0104 0.0254 0.025
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0104 0.0254 0.0254
Loa Loa (eye worm) cytochrome b 0.0945 0.3127 0.3239
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0104 0.0254 0.0229
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1126 0.3747 0.3745
Schistosoma mansoni pyruvate carboxylase 0.1126 0.3747 0.3745
Echinococcus multilocularis Biotin lipoyl attachment 0.0104 0.0254 0.025
Plasmodium falciparum carbamoyl phosphate synthetase 0.0255 0.077 0.0742
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0401 0.1269 0.3341
Leishmania major carbamoyl-phosphate synthase, putative 0.0255 0.077 0.0746
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0104 0.0254 0.025
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1126 0.3747 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1126 0.3747 1
Onchocerca volvulus 0.0241 0.0724 1
Wolbachia endosymbiont of Brugia malayi cytochrome b subunit of the bc complex 0.0945 0.3127 0.8225
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0401 0.1269 0.1265
Loa Loa (eye worm) MH2 domain-containing protein 0.0122 0.0315 0.0323
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0104 0.0254 0.0373
Brugia malayi Pre-SET motif family protein 0.0212 0.0624 0.0643
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0401 0.1269 0.1247
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.2957 1 1
Mycobacterium ulcerans hypothetical protein 0.0104 0.0254 0.0614
Leishmania major acetyl-CoA carboxylase, putative 0.2957 1 1
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0104 0.0254 0.0373
Trypanosoma brucei unspecified product 0.074 0.2429 0.241
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0104 0.0254 0.0259
Trypanosoma brucei acetyl-CoA carboxylase 0.2957 1 1
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0401 0.1269 0.3341
Toxoplasma gondii pyruvate carboxylase 0.1126 0.3747 0.3745
Brugia malayi beta-lactamase family protein 0.0037 0.0025 0.0022
Brugia malayi N-terminal motif family protein 0.0184 0.0528 0.0543
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0104 0.0254 0.0229
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0025 0.0025
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0104 0.0254 0.025
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0401 0.1269 0.3341
Mycobacterium ulcerans dihydrolipoamide acetyltransferase 0.0104 0.0254 0.0614
Echinococcus granulosus Biotin lipoyl attachment 0.0104 0.0254 0.0254
Brugia malayi beta-lactamase 0.0037 0.0025 0.0022
Loa Loa (eye worm) hypothetical protein 0.0104 0.0254 0.0259
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0104 0.0254 0.025
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0401 0.1269 0.2029
Mycobacterium ulcerans branched-chain alpha-keto acid dehydrogenase subunit E2 0.0104 0.0254 0.0614
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0401 0.1269 0.3341
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0104 0.0254 0.025
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1126 0.3747 0.3731
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1126 0.3747 0.3745
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0025 0.0022
Schistosoma mansoni aspartate carbamoyltransferase 0.0255 0.077 0.0766
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0104 0.0254 0.0259
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.0104 0.0254 0.0347
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0104 0.0254 0.0373
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0255 0.077 0.0766
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.0104 0.0254 0.0614
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0104 0.0254 0.0229
Echinococcus granulosus geminin 0.0172 0.0489 0.0489
Loa Loa (eye worm) hypothetical protein 0.0037 0.0025 0.0022
Loa Loa (eye worm) hypothetical protein 0.0184 0.0528 0.0543
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0004 0.0004
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0104 0.0254 0.0259
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0104 0.0254 0.025
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.214 0.7209 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1831 0.6153 1
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0104 0.0254 0.0229
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0504 0.1622 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0401 0.1269 0.2029
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0401 0.1269 0.3341
Loa Loa (eye worm) hypothetical protein 0.0037 0.0025 0.0022
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1126 0.3747 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0104 0.0254 0.025
Echinococcus granulosus cytochrome B 0.0945 0.3127 0.3127
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0401 0.1269 0.3341
Brugia malayi MH2 domain containing protein 0.0122 0.0315 0.0323
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.2853 0.9646 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1126 0.3747 1
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.0104 0.0254 0.0614
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0025 0.0022
Toxoplasma gondii cytochrome b 0.0945 0.3127 0.3125
Toxoplasma gondii carbamoylphosphate synthetase 0.0255 0.077 0.0766
Plasmodium vivax cytochrome b 0.0945 0.3127 0.4335
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0401 0.1269 0.1247
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.0104 0.0254 0.0614
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0104 0.0254 0.025
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0104 0.0254 0.025
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0255 0.077 0.0746
Schistosoma mansoni hypothetical protein 0.0172 0.0489 0.0486
Leishmania major carboxylase, putative 0.1126 0.3747 0.3731
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1126 0.3747 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0255 0.077 0.2
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0104 0.0254 0.0373
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0401 0.1269 0.2029
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0255 0.077 0.1215
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0401 0.1269 0.1265
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0255 0.077 0.1063
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0104 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.0037 0.0025 0.0022
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0401 0.1269 0.1247
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.2957 1 1
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0025 0.003
Mycobacterium ulcerans pyruvate carboxylase 0.1126 0.3747 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0025 0.0022
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0504 0.1622 0.5
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0255 0.077 0.1215
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1126 0.3747 0.3745
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0255 0.077 0.0766
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1126 0.3747 1
Onchocerca volvulus 0.0037 0.0025 0.0297
Loa Loa (eye worm) hypothetical protein 0.0104 0.0254 0.0259
Loa Loa (eye worm) transcription factor SMAD2 0.0122 0.0315 0.0323
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0104 0.0254 0.0229
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0255 0.077 0.1476
Treponema pallidum pyruvate carboxylase subunit B 0.0104 0.0254 0.5
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0104 0.0254 0.0229
Loa Loa (eye worm) hypothetical protein 0.0037 0.0025 0.0022
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0401 0.1269 0.3341
Plasmodium falciparum cytochrome b 0.0945 0.3127 0.4131
Brugia malayi Carboxyl transferase domain containing protein 0.2853 0.9646 1
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1126 0.3747 0.3747
Mycobacterium leprae Dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase complex SucB 0.0104 0.0254 0.0614
Schistosoma mansoni cytochrome b 0.0945 0.3127 0.3125
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0401 0.1269 0.1265
Schistosoma mansoni hypothetical protein 0.0172 0.0489 0.0486
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0401 0.1269 0.3341
Toxoplasma gondii ABC1 family protein 0.0037 0.0025 0.0021
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0025 0.0021
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1126 0.3747 0.3731
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0104 0.0254 0.0373
Brugia malayi beta-lactamase family protein 0.0037 0.0025 0.0022
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0104 0.0254 0.025
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0184 0.0528 0.7278
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0212 0.0624 0.0643
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0401 0.1269 0.1269
Trichomonas vaginalis set domain proteins, putative 0.0241 0.0724 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0401 0.1269 0.2905
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1126 0.3747 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1126 0.3747 0.3731
Loa Loa (eye worm) hypothetical protein 0.0037 0.0025 0.0022
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0104 0.0254 0.0229
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0401 0.1269 0.3341
Loa Loa (eye worm) hypothetical protein 0.0104 0.0254 0.0259
Brugia malayi cytochrome b 0.0945 0.3127 0.3239
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.0104 0.0254 0.0347
Onchocerca volvulus 0.0037 0.0025 0.0297
Onchocerca volvulus 0.0037 0.0025 0.0297
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0401 0.1269 0.3341
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.2957 1 1
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.214 0.7209 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1126 0.3747 0.6074
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0234 0.07 0.1812
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0104 0.0254 0.0373
Echinococcus multilocularis geminin 0.0172 0.0489 0.0486
Chlamydia trachomatis biotin carboxylase 0.1023 0.3393 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1126 0.3747 0.6074
Schistosoma mansoni acetyl-CoA carboxylase 0.2957 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0025 0.0021
Schistosoma mansoni cytochrome b 0.0945 0.3127 0.3125
Loa Loa (eye worm) hypothetical protein 0.0037 0.0025 0.0022
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0104 0.0254 0.0373
Toxoplasma gondii apocytochrome b, putative 0.0945 0.3127 0.3125
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0104 0.0254 0.025

Activities

Activity type Activity value Assay description Source Reference
KA (binding) = 0.06 uM In vitro carbonic anhydrase activation in human cloned Carbonic anhydrase I (hCA I) ChEMBL. 11784133
KA (binding) = 1 uM In vitro carbonic anhydrase IV activation in bovine lung microsomes. ChEMBL. 11784133
KA (binding) = 7 uM In vitro carbonic anhydrase activation in human cloned Carbonic anhydrase II (hCA II) ChEMBL. 11784133

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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