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

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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