Detailed information for compound 1424303

Basic information

Technical information
  • TDR Targets ID: 1424303
  • Name: [3-amino-4-[(2R)-2-hydroxypropoxy]phenyl]arso nic acid
  • MW: 291.133 | Formula: C9H14AsNO5
  • H donors: 4 H acceptors: 4 LogP: -0.69 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@H](COc1ccc(cc1N)[As](=O)(O)O)O
  • InChi: 1S/C9H14AsNO5/c1-6(12)5-16-9-3-2-7(4-8(9)11)10(13,14)15/h2-4,6,12H,5,11H2,1H3,(H2,13,14,15)/t6-/m1/s1
  • InChiKey: FEQOAJFIPPBRLL-ZCFIWIBFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • NCIStruc2_000232
  • NCI11825
  • NCIStruc1_000080
  • NCGC00013127
  • NSC-11825

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0615 0.0828 0.134
Brugia malayi Carboxyl transferase domain containing protein 0.6892 0.9648 1
Toxoplasma gondii pyruvate carboxylase 0.272 0.3786 0.3786
Schistosoma mansoni hypothetical protein 0.0511 0.0682 0.0571
Brugia malayi glutaminase DH11.1 0.0555 0.0744 0.0771
Mycobacterium tuberculosis DlaT, dihydrolipoamide acyltransferase, E2 component of pyruvate dehydrogenase 0.025 0.0315 0.0539
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.272 0.3786 0.3713
Schistosoma mansoni hypothetical protein 0.0511 0.0682 0.0571
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.025 0.0315 0.051
Echinococcus multilocularis Biotin lipoyl attachment 0.025 0.0315 0.02
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.0002 0.0002
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.0117 0.019
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.025 0.0315 0.0315
Toxoplasma gondii isocitrate dehydrogenase 0.0109 0.0117 0.0117
Brugia malayi Pax transcription factor protein 2 0.0246 0.031 0.0321
Loa Loa (eye worm) hypothetical protein 0.025 0.0315 0.0327
Brugia malayi RNA recognition motif domain containing protein 0.0386 0.0506 0.0524
Plasmodium falciparum dihydrolipoamide acyltransferase component E2 0.025 0.0315 0.0436
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0968 0.1324 0.1221
Schistosoma mansoni hypothetical protein 0.0511 0.0682 0.0571
Loa Loa (eye worm) hypothetical protein 0.0511 0.0682 0.0706
Schistosoma mansoni tar DNA-binding protein 0.0386 0.0506 0.0393
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.025 0.0315 0.0315
Plasmodium falciparum lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex 0.025 0.0315 0.0436
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0511 0.0682 0.0571
Brugia malayi RNA binding protein 0.0386 0.0506 0.0524
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1615 0.2233 0.2314
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.025 0.0315 0.02
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.272 0.3786 0.3713
Leishmania major carbamoyl-phosphate synthase, putative 0.0615 0.0828 0.0828
Leishmania major acetyl-CoA carboxylase, putative 0.7142 1 1
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.272 0.3786 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1218 0.1675 0.5
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.025 0.0315 0.051
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E2 component BkdC 0.025 0.0315 0.0539
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.025 0.0315 0.0315
Brugia malayi Calcitonin receptor-like protein seb-1 0.1615 0.2233 0.2314
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0109 0.0117 0.0162
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.272 0.3786 0.3786
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0615 0.0828 0.0719
Loa Loa (eye worm) hypothetical protein 0.1104 0.1515 0.157
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.025 0.0315 0.0315
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.0169 0.0201 0.0085
Trichomonas vaginalis glutaminase, putative 0.0555 0.0744 0.5
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.272 0.3786 0.613
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0615 0.0828 0.0719
Schistosoma mansoni glutaminase 0.0555 0.0744 0.0634
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0968 0.1324 0.2143
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.025 0.0315 0.02
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0386 0.0506 0.0524
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0968 0.1324 0.2905
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.025 0.0315 0.0327
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.025 0.0315 0.0315
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0511 0.0682 0.0571
Mycobacterium ulcerans glutaminase 0.0555 0.0744 0.1235
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0615 0.0828 0.1476
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0968 0.1324 0.2143
Schistosoma mansoni hypothetical protein 0.1104 0.1515 0.1414
Brugia malayi Latrophilin receptor protein 2 0.0511 0.0682 0.0706
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0511 0.0682 0.0571
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0968 0.1324 0.2905
Loa Loa (eye worm) hypothetical protein 0.025 0.0315 0.0327
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0968 0.1324 0.1324
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.025 0.0315 0.02
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0109 0.0117 0.0162
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.272 0.3786 0.3713
Schistosoma mansoni tar DNA-binding protein 0.0386 0.0506 0.0393
Plasmodium vivax lipoamide acyltransferase component of branched-chain alpha-keto acid dehydrogenase complex, putative 0.025 0.0315 0.0436
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.025 0.0315 0.02
Brugia malayi TAR-binding protein 0.0386 0.0506 0.0524
Trypanosoma brucei unspecified product 0.1788 0.2477 0.2477
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.5168 0.7227 1
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.025 0.0315 0.02
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.025 0.0315 0.02
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0968 0.1324 0.3288
Plasmodium falciparum carbamoyl phosphate synthetase 0.0615 0.0828 0.1145
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.025 0.0315 0.0315
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.025 0.0315 0.0315
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.025 0.0315 0.0315
Brugia malayi N-terminal motif family protein 0.0182 0.0219 0.0227
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0511 0.0682 0.0571
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0615 0.0828 0.0828
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0968 0.1324 0.2905
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0968 0.1324 0.2905
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0968 0.1324 0.1324
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0109 0.0117 0.019
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.272 0.3786 0.613
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.0117 0.0117
Loa Loa (eye worm) TAR-binding protein 0.0386 0.0506 0.0524
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0968 0.1324 0.2905
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.5168 0.7227 1
Loa Loa (eye worm) pip kinase 2 0.0169 0.0201 0.0209
Loa Loa (eye worm) glutaminase 0.0555 0.0744 0.0771
Schistosoma mansoni tar DNA-binding protein 0.0386 0.0506 0.0393
Loa Loa (eye worm) pax transcription factor protein 2 0.0246 0.031 0.0321
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.272 0.3786 1
Brugia malayi Isocitrate dehydrogenase 0.0109 0.0117 0.0121
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.025 0.0315 0.051
Leishmania major carboxylase, putative 0.272 0.3786 0.3786
Schistosoma mansoni aspartate carbamoyltransferase 0.0615 0.0828 0.0719
Brugia malayi isocitrate dehydrogenase 0.0109 0.0117 0.0121
Loa Loa (eye worm) hypothetical protein 0.1615 0.2233 0.2314
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.7142 1 1
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0968 0.1324 0.3288
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.272 0.3786 1
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0968 0.1324 0.1221
Toxoplasma gondii isocitrate dehydrogenase 0.0109 0.0117 0.0117
Brugia malayi Cytochrome P450 family protein 0.0027 0.0002 0.0002
Echinococcus granulosus tar DNA binding protein 0.0386 0.0506 0.0393
Loa Loa (eye worm) latrophilin receptor protein 2 0.0511 0.0682 0.0706
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.025 0.0315 0.051
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.0169 0.0201 0.0085
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.025 0.0315 0.051
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0968 0.1324 0.2905
Treponema pallidum pyruvate carboxylase subunit B 0.025 0.0315 0.5
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.025 0.0315 0.0315
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0968 0.1324 0.2143
Schistosoma mansoni acetyl-CoA carboxylase 0.7142 1 1
Chlamydia trachomatis biotin carboxylase 0.247 0.3435 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0968 0.1324 0.2905
Schistosoma mansoni tar DNA-binding protein 0.0386 0.0506 0.0393
Plasmodium vivax dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, putative 0.025 0.0315 0.0436
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0968 0.1324 0.2905
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1615 0.2233 0.2314
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0169 0.0201 0.0085
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.272 0.3786 0.3786
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0109 0.0117 0.0117
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.025 0.0315 0.0315
Loa Loa (eye worm) isocitrate dehydrogenase 0.0109 0.0117 0.0121
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.025 0.0315 0.0327
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0968 0.1324 0.1221
Mycobacterium tuberculosis Biotinylated protein TB7.3 0.025 0.0315 0.0539
Loa Loa (eye worm) glutaminase 2 0.0555 0.0744 0.0771
Toxoplasma gondii carbamoylphosphate synthetase 0.0615 0.0828 0.0828
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.0169 0.0201 0.0085
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0109 0.0117 0.0117
Trypanosoma brucei acetyl-CoA carboxylase 0.7142 1 1
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.025 0.0315 0.051
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.025 0.0315 0.02
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0968 0.1324 0.2905
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.7142 1 1
Loa Loa (eye worm) RNA binding protein 0.0386 0.0506 0.0524
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1218 0.1675 0.5
Onchocerca volvulus 0.0246 0.031 1
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.272 0.3786 0.3713
Plasmodium falciparum dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex 0.025 0.0315 0.0436
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0615 0.0828 0.134
Echinococcus granulosus Biotin lipoyl attachment 0.025 0.0315 0.02
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6892 0.9648 1
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0615 0.0828 0.1145
Loa Loa (eye worm) hypothetical protein 0.0182 0.0219 0.0227
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.272 0.3786 0.3786
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.0219 0.1616
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0511 0.0682 0.0706
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.025 0.0315 0.02
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.272 0.3786 1
Echinococcus granulosus GPCR family 2 0.0511 0.0682 0.0571
Mycobacterium ulcerans pyruvate carboxylase 0.272 0.3786 1
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.025 0.0315 0.0315
Schistosoma mansoni tar DNA-binding protein 0.0386 0.0506 0.0393
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0615 0.0828 0.1476
Schistosoma mansoni hypothetical protein 0.0511 0.0682 0.0571
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.272 0.3786 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0968 0.1324 0.1324
Brugia malayi latrophilin 2 splice variant baaae 0.1104 0.1515 0.157
Echinococcus multilocularis GPCR, family 2 0.0511 0.0682 0.0571
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0968 0.1324 0.3233
Echinococcus multilocularis tar DNA binding protein 0.0386 0.0506 0.0393
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.025 0.0315 0.0315
Loa Loa (eye worm) hypothetical protein 0.0169 0.0201 0.0209
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.025 0.0315 0.0327
Schistosoma mansoni pyruvate carboxylase 0.272 0.3786 0.3713
Brugia malayi Pip kinase protein 2 0.0169 0.0201 0.0209
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.7142 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.272 0.3786 1
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.025 0.0315 0.051
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.272 0.3786 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.4422 0.6177 1
Loa Loa (eye worm) hypothetical protein 0.025 0.0315 0.0327
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0968 0.1324 0.2905
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0968 0.1324 0.1324
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.025 0.0315 0.0315

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (ADMET) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] 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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