Detailed information for compound 1943654

Basic information

Technical information
  • TDR Targets ID: 1943654
  • Name: [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-[5,7-dihy droxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]o xy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]ox ymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)pro p-2-enoate
  • MW: 824.736 | Formula: C43H36O17
  • H donors: 5 H acceptors: 10 LogP: 5.92 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)/C=C/c1ccc(cc1)O)/C=C/c1ccc(cc1)O
  • InChi: 1S/C43H36O17/c1-22(44)55-39-33(21-54-34(51)17-7-24-3-11-27(46)12-4-24)58-43(42(41(39)56-23(2)45)59-35(52)18-8-25-5-13-28(47)14-6-25)60-40-37(53)36-31(50)19-30(49)20-32(36)57-38(40)26-9-15-29(48)16-10-26/h3-20,33,39,41-43,46-50H,21H2,1-2H3/b17-7+,18-8+/t33-,39-,41+,42-,43+/m1/s1
  • InChiKey: IFLHDGGEJKVLAF-FEMPFSAESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(2S,3R,4S,5R,6R)-4,5-diacetoxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
  • (E)-3-(4-hydroxyphenyl)prop-2-enoic acid [(2S,3R,4S,5R,6R)-4,5-diacetoxy-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3-chromenyl]oxy]-6-[[(E)-3-(4-hydroxyphenyl)-1-oxoprop-2-enoxy]methyl]-3-tetrahydropyranyl] ester
  • (E)-3-(4-hydroxyphenyl)acrylic acid [(2S,3R,4S,5R,6R)-4,5-diacetoxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-3-yl]oxy-6-[[(E)-3-(4-hydroxyphenyl)acryloyl]oxymethyl]tetrahydropyran-3-yl] ester
  • [(2S,3R,4S,5R,6R)-4,5-diacetyloxy-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-3-yl]oxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens carbonic anhydrase II Starlite/ChEMBL References
Homo sapiens carbonic anhydrase I Starlite/ChEMBL References
Homo sapiens carbonic anhydrase XII Starlite/ChEMBL References
Homo sapiens carbonic anhydrase IV Starlite/ChEMBL References
Homo sapiens carbonic anhydrase VII Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) carbonic anhydrase 3 Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania donovani carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus multilocularis carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Eukaryotic-type carbonic anhydrase family protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania infantum carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania braziliensis carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma japonicum ko:K01672 carbonic anhydrase [EC4.2.1.1], putative Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma cruzi carbonic anhydrase-like protein, putative Get druggable targets OG5_127628 All targets in OG5_127628
Echinococcus granulosus carbonic anhydrase II Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania mexicana carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Brugia malayi Putative carbonic anhydrase 5 precursor Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma congolense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Trypanosoma brucei gambiense carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
Leishmania major carbonic anhydrase-like protein Get druggable targets OG5_127628 All targets in OG5_127628
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei carbonic anhydrase-like protein carbonic anhydrase I 261 aa 281 aa 25.3 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase IV 312 aa 270 aa 26.7 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase II 260 aa 259 aa 32.0 %
Brugia malayi Carbonic anhydrase like protein 2 precursor carbonic anhydrase VII 208 aa 212 aa 33.0 %
Trypanosoma cruzi carbonic anhydrase-like protein, putative carbonic anhydrase XII 354 aa 295 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni inhibitor of apoptosis protein 0.00653595 0.0342985 0.0590008
Loa Loa (eye worm) hypothetical protein 0.00564085 0.0194474 0.0239741
Schistosoma mansoni elongation factor 2 kinase 0.00640144 0.0320668 0.0551619
Loa Loa (eye worm) hypothetical protein 0.0167785 0.204239 0.251779
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.204239 0.351336
Echinococcus granulosus DNA topoisomerase 1 0.0183071 0.229601 0.283045
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093236 0.0805502 1
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.00798221 0.0582943 0.5
Brugia malayi hypothetical protein 0.00447314 0.0000731427 0.0000901679
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.00798221 0.0582943 1
Echinococcus multilocularis carboxylesterase 5A 0.0264737 0.365098 0.45008
Leishmania major mitochondrial DNA topoisomerase II 0.0153646 0.18078 0.190873
Schistosoma mansoni carbonic anhydrase 0.0167785 0.204239 0.351336
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0137618 0.154187 0.190077
Echinococcus multilocularis acetylcholinesterase 0.0264737 0.365098 0.45008
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.00798221 0.0582943 0.5
Plasmodium vivax telomerase reverse transcriptase, putative 0.0647401 1 1
Loa Loa (eye worm) hypothetical protein 0.00653595 0.0342985 0.042282
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0395058 0.581322 0.716634
Loa Loa (eye worm) hypothetical protein 0.0264737 0.365098 0.45008
Loa Loa (eye worm) hypothetical protein 0.00933652 0.0807645 0.0995638
Echinococcus multilocularis eukaryotic elongation factor 2 kinase 0.0213843 0.280656 0.345983
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.00791135 0.0571186 0.709106
Schistosoma mansoni hypothetical protein 0.00653595 0.0342985 0.0590008
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00447314 0.0000731427 0.000125822
Chlamydia trachomatis DNA gyrase subunit B 0.00798221 0.0582943 1
Loa Loa (eye worm) hypothetical protein 0.00933652 0.0807645 0.0995638
Toxoplasma gondii RNA-directed DNA polymerase 0.00791135 0.0571186 0.248773
Loa Loa (eye worm) carboxylesterase 0.0264737 0.365098 0.45008
Loa Loa (eye worm) carboxylesterase 0.00447314 0.0000731427 0.0000901679
Loa Loa (eye worm) hypothetical protein 0.0264737 0.365098 0.45008
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.00653595 0.0342985 0.042282
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0395058 0.581322 0.69517
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00447314 0.0000731427 0.000125822
Echinococcus granulosus acetylcholinesterase 0.0264737 0.365098 0.45008
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0093236 0.0805502 1
Loa Loa (eye worm) TOPoisomerase family member 0.0137618 0.154187 0.190077
Toxoplasma gondii DNA topoisomerase 2, putative 0.0137618 0.154187 0.671543
Schistosoma mansoni BC026374 protein (S09 family) 0.00447314 0.0000731427 0.000125822
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0533599 0.811184 1
Loa Loa (eye worm) carboxylesterase 0.00447314 0.0000731427 0.0000901679
Echinococcus multilocularis neuroligin 0.00447314 0.0000731427 0.0000901679
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0153646 0.18078 0.163992
Loa Loa (eye worm) hypothetical protein 0.0167785 0.204239 0.251779
Echinococcus multilocularis mitogen activated protein kinase 14 0.0533599 0.811184 1
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0183071 0.229601 0.228737
Leishmania major DNA topoisomerase IB, large subunit 0.0183071 0.229601 0.253536
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Echinococcus granulosus carbonic anhydrase II 0.0395058 0.581322 0.716634
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0395058 0.581322 1
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.204239 0.251779
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0130232 0.141933 0.112476
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.00447314 0.0000731427 0.000125822
Echinococcus granulosus mitogen activated protein kinase 14 0.0533599 0.811184 1
Echinococcus granulosus acetylcholinesterase 0.0264737 0.365098 0.45008
Plasmodium falciparum topoisomerase I 0.0183071 0.229601 0.181911
Brugia malayi Probable DNA topoisomerase II 0.0137618 0.154187 0.190077
Leishmania major DNA topoisomerase ii 0.0130232 0.141933 0.141013
Echinococcus granulosus neuroligin 0.00447314 0.0000731427 0.0000901679
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.204239 0.251779
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0533599 0.811184 1
Onchocerca volvulus Deterin homolog 0.00653595 0.0342985 0.425802
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0167785 0.204239 0.251779
Brugia malayi MHCK/EF2 kinase domain family protein 0.0213843 0.280656 0.345983
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Echinococcus multilocularis para nitrobenzyl esterase 0.00447314 0.0000731427 0.0000901679
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0395058 0.581322 0.716634
Echinococcus multilocularis inhibitor of apoptosis protein 0.00653595 0.0342985 0.042282
Schistosoma mansoni DNA topoisomerase type I 0.0183071 0.229601 0.394964
Plasmodium falciparum carbonic anhydrase 0.0167785 0.204239 0.154979
Echinococcus multilocularis DNA topoisomerase 1 0.0183071 0.229601 0.283045
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.204239 0.251779
Brugia malayi Carboxylesterase family protein 0.0264737 0.365098 0.45008
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.00653595 0.0342985 0.042282
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.00653595 0.0342985 0.0590008
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Loa Loa (eye worm) hypothetical protein 0.00653595 0.0342985 0.042282
Brugia malayi Carboxylesterase family protein 0.0264737 0.365098 0.45008
Loa Loa (eye worm) hypothetical protein 0.0213843 0.280656 0.345983
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0533599 0.811184 1
Onchocerca volvulus 0.00653595 0.0342985 0.425802
Schistosoma mansoni gliotactin 0.00447314 0.0000731427 0.000125822
Echinococcus multilocularis acetylcholinesterase 0.0264737 0.365098 0.45008
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0395058 0.581322 0.716634
Echinococcus multilocularis mitogen activated protein kinase 14 0.0533599 0.811184 1
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0093236 0.0805502 1
Toxoplasma gondii hypothetical protein 0.0167785 0.204239 0.889539
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0533599 0.811184 1
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0137618 0.154187 0.190077
Loa Loa (eye worm) acetylcholinesterase 1 0.0264737 0.365098 0.45008
Echinococcus multilocularis BC026374 protein (S09 family) 0.00447314 0.0000731427 0.0000901679
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Echinococcus granulosus inhibitor of apoptosis protein 0.00653595 0.0342985 0.042282
Loa Loa (eye worm) DNA topoisomerase I 0.0183071 0.229601 0.283045
Trypanosoma brucei myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Echinococcus multilocularis mitogen activated protein kinase 11 0.0533599 0.811184 1
Echinococcus granulosus mitogen activated protein kinase 11 0.0533599 0.811184 1
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0137618 0.154187 0.190077
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.204239 0.251779
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.204239 0.251779
Plasmodium falciparum DNA topoisomerase 2 0.0137618 0.154187 0.101829
Trypanosoma brucei myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.204239 0.351336
Schistosoma mansoni DNA topoisomerase II 0.0137618 0.154187 0.265235
Schistosoma mansoni carbonic anhydrase-related 0.0167785 0.204239 0.351336
Schistosoma mansoni eukaryotic elongation factor 2 kinase (eef-2 kinase) 0.0213843 0.280656 0.482789
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.00447314 0.0000731427 0.0000901679
Trypanosoma cruzi DNA topoisomerase II, putative 0.0130232 0.141933 0.112476
Trypanosoma brucei DNA topoisomerase ii 0.0153646 0.18078 0.163992
Schistosoma mansoni DNA topoisomerase type I 0.0183071 0.229601 0.394964
Schistosoma mansoni DNA topoisomerase type I 0.0183071 0.229601 0.394964
Echinococcus granulosus BC026374 protein S09 family 0.00447314 0.0000731427 0.0000901679
Echinococcus granulosus eukaryotic elongation factor 2 kinase 0.0213843 0.280656 0.345983
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.00653595 0.0342985 0.042282
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0167785 0.204239 0.251779
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0137618 0.154187 0.190077
Echinococcus granulosus carboxylesterase 5A 0.0264737 0.365098 0.45008
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.00798221 0.0582943 0.253894
Schistosoma mansoni acetylcholinesterase 0.00447314 0.0000731427 0.000125822
Echinococcus granulosus carbonic anhydrase 0.0167785 0.204239 0.251779
Schistosoma mansoni neuroligin 3 (S09 family) 0.00447314 0.0000731427 0.000125822
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0153646 0.18078 0.163992
Echinococcus granulosus baculoviral IAP repeat containing protein 0.00653595 0.0342985 0.042282
Trypanosoma cruzi DNA topoisomerase II, putative 0.0130232 0.141933 0.112476
Echinococcus granulosus family S9 non peptidase ue S09 family 0.00447314 0.0000731427 0.0000901679
Echinococcus granulosus para nitrobenzyl esterase 0.00447314 0.0000731427 0.0000901679
Giardia lamblia DNA topoisomerase II 0.0130487 0.142356 1
Loa Loa (eye worm) hypothetical protein 0.0167785 0.204239 0.251779
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Loa Loa (eye worm) carbonic anhydrase 3 0.0395058 0.581322 0.716634
Trichomonas vaginalis DNA topoisomerase II, putative 0.0137618 0.154187 1
Schistosoma mansoni hypothetical protein 0.0167785 0.204239 0.351336
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Echinococcus granulosus carbonic anhydrase 0.0167785 0.204239 0.251779
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0395058 0.581322 0.69517
Plasmodium vivax DNA topoisomerase II, putative 0.0137618 0.154187 0.101829
Loa Loa (eye worm) hypothetical protein 0.00564085 0.0194474 0.0239741
Plasmodium falciparum telomerase reverse transcriptase 0.0647401 1 1
Brugia malayi DNA topoisomerase I 0.0183071 0.229601 0.283045
Onchocerca volvulus 0.00447314 0.0000731427 0.000908039
Entamoeba histolytica DNA topoisomerase II, putative 0.0137618 0.154187 1
Leishmania major myosin heavy chain kinase a-like protein 0.0213843 0.280656 0.319065
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Plasmodium vivax topoisomerase I, putative 0.0183071 0.229601 0.181911
Brugia malayi P38 map kinase family protein 2 0.0533599 0.811184 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0395058 0.581322 0.69517
Toxoplasma gondii DNA topoisomerase I, putative 0.0183071 0.229601 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0264737 0.365098 0.628048
Echinococcus granulosus carbonic anhydrase 0.0167785 0.204239 0.251779
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0533599 0.811184 1
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0167785 0.204239 0.251779
Leishmania major telomerase reverse transcriptase, putative 0.00791135 0.0571186 0.0321541
Echinococcus multilocularis carbonic anhydrase 0.0167785 0.204239 0.251779
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0395058 0.581322 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0130232 0.141933 0.112476
Schistosoma mansoni elongation factor 2 kinase 0.00640144 0.0320668 0.0551619
Echinococcus multilocularis mitogen activated protein kinase 11 0.0533599 0.811184 1
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0183071 0.229601 0.228737
Loa Loa (eye worm) hypothetical protein 0.00447314 0.0000731427 0.0000901679
Mycobacterium ulcerans DNA gyrase subunit B 0.00798221 0.0582943 1
Trypanosoma cruzi myosin heavy chain kinase A, putative 0.0213843 0.280656 0.296443
Brugia malayi Carboxylesterase family protein 0.00447314 0.0000731427 0.0000901679
Echinococcus multilocularis carbonic anhydrase II 0.0395058 0.581322 0.716634
Leishmania major carbonic anhydrase-like protein 0.0395058 0.581322 0.704971

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.6 uM Antimalarial activity against multidrug sensitive Plasmodium falciparum HB3 assessed as growth inhibition after 72 hrs by SYBR Green based fluorescence assay ChEMBL. 26722868
IC50 (ADMET) < 3 uM Cytotoxicity against human HeLa cells assessed as growth inhibition by sulforhodamine B assay ChEMBL. 26722868
Ki (binding) = 26.6 nM Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay ChEMBL. 26498393
Ki (binding) = 62.2 nM Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay ChEMBL. 26498393
Ki (binding) = 399.7 nM Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay ChEMBL. 26498393
Ki (binding) = 6863.3 nM Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay ChEMBL. 26498393
Ki (binding) > 10000 nM Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins at room temperature/6 hrs at 4 deg C by stopped-flow CO2 hydration assay ChEMBL. 26498393

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 26722868
Homo sapiens ChEMBL23 26722868

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.

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