Detailed information for compound 280995

Basic information

Technical information
  • TDR Targets ID: 280995
  • Name: 2-[4-[3-[(4-amino-3-iodophenyl)methyl]-2,6-di oxo-1-propyl-7H-purin-8-yl]phenoxy]acetic aci d
  • MW: 575.356 | Formula: C23H22IN5O5
  • H donors: 3 H acceptors: 5 LogP: 3.2 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c(=O)c2nc([nH]c2n(c1=O)Cc1ccc(c(c1)I)N)c1ccc(cc1)OCC(=O)O
  • InChi: 1S/C23H22IN5O5/c1-2-9-28-22(32)19-21(29(23(28)33)11-13-3-8-17(25)16(24)10-13)27-20(26-19)14-4-6-15(7-5-14)34-12-18(30)31/h3-8,10H,2,9,11-12,25H2,1H3,(H,26,27)(H,30,31)
  • InChiKey: DKJMGIXWGPEEFF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[3-[(4-amino-3-iodo-phenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
  • 2-[4-[3-[(4-azanyl-3-iodo-phenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]ethanoic acid
  • 2-[4-[3-(4-amino-3-iodo-benzyl)-2,6-diketo-1-propyl-7H-purin-8-yl]phenoxy]acetic acid
  • BW A522
  • 2-[4-[3-[(4-amino-3-iodo-phenyl)methyl]-2,6-dioxo-1-propyl-7H-purin-8-yl]phenoxy]ethanoic acid
  • 112533-64-9
  • BW-A522
  • I-Abopx
  • PDSP1_001200
  • PDSP2_001184
  • 3-(3-Iodo-4-aminobenzyl)-8-(4-oxyacetate)-1-propylxanthine
  • Acetic acid, (4-(3-((4-amino-3-iodophenyl)methyl)-2,3,6,7-tetrahydro-2,6-dioxo-1-propyl-1H-purin-8-yl)phenoxy)-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Bos taurus Adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A2b receptor References
Rattus norvegicus Adenosine A3 receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A2a receptor Starlite/ChEMBL References
Rattus norvegicus Adenosine A1 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A3 receptor   320 aa 332 aa 24.4 %
Echinococcus granulosus allatostatin A receptor Adenosine A2a receptor   410 aa 368 aa 22.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A2a receptor   410 aa 340 aa 27.9 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 288 aa 20.8 %
Schistosoma mansoni adenoreceptor Adenosine A3 receptor   320 aa 319 aa 27.9 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Adenosine A3 receptor   320 aa 370 aa 21.4 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 308 aa 20.5 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 282 aa 20.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A2a receptor   410 aa 346 aa 28.3 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 296 aa 22.6 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A3 receptor   320 aa 296 aa 27.0 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 350 aa 24.9 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 286 aa 21.3 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Adenosine A2a receptor   410 aa 366 aa 25.4 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 300 aa 22.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A2a receptor   410 aa 352 aa 23.6 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 337 aa 23.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Adenosine A2a receptor   410 aa 399 aa 28.1 %
Echinococcus granulosus tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
Schistosoma japonicum Rhodopsin, putative Adenosine A3 receptor   320 aa 320 aa 23.8 %
Echinococcus multilocularis tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
Echinococcus multilocularis allatostatin A receptor Adenosine A2a receptor   410 aa 372 aa 22.8 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 311 aa 21.9 %
Onchocerca volvulus Adenosine A2a receptor   410 aa 356 aa 23.9 %
Loa Loa (eye worm) hypothetical protein Adenosine A3 receptor   320 aa 309 aa 24.9 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 295 aa 23.4 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 320 aa 24.4 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 311 aa 23.5 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A3 receptor   320 aa 311 aa 27.3 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Echinococcus granulosus neuropeptide receptor Adenosine A3 receptor   320 aa 290 aa 23.4 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 307 aa 26.4 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A2a receptor   410 aa 342 aa 23.1 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 306 aa 23.5 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A3 receptor   320 aa 321 aa 24.0 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A3 receptor   320 aa 325 aa 24.9 %
Echinococcus multilocularis neuropeptide receptor Adenosine A3 receptor   320 aa 282 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0075 0.0185 0.0978
Brugia malayi SRC-1 0.0226 0.0827 0.7659
Loa Loa (eye worm) hypothetical protein 0.0038 0.003 0.0149
Schistosoma mansoni growth factor receptor-bound protein 0.006 0.0124 0.0654
Leishmania major cathepsin L-like protease 0.0063 0.0134 0.0094
Brugia malayi SH2 domain containing protein 0.008 0.0209 0.192
Onchocerca volvulus 0.0045 0.0059 0.0917
Toxoplasma gondii hypothetical protein 0.0253 0.0939 1
Giardia lamblia Kinase, CMGC CDK 0.0048 0.0073 0.5
Brugia malayi Variant SH3 domain containing protein 0.006 0.0124 0.1126
Schistosoma mansoni tyrosine kinase 0.0181 0.0634 0.3355
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0226 0.0827 0.0825
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Brugia malayi Tyrosine-protein kinase abl-1 0.0251 0.0935 0.8657
Entamoeba histolytica protein kinase, putative 0.0166 0.0571 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.0073 0.0362
Onchocerca volvulus 0.0045 0.0059 0.0917
Onchocerca volvulus 0.0045 0.0059 0.0917
Schistosoma mansoni tyrosine kinase 0.0067 0.0152 0.0803
Brugia malayi Protein kinase domain containing protein 0.0045 0.0059 0.0522
Loa Loa (eye worm) hypothetical protein 0.0045 0.0059 0.029
Loa Loa (eye worm) hypothetical protein 0.0032 0.0002 0.0012
Brugia malayi cell division control protein 2 homolog 0.0048 0.0073 0.0657
Echinococcus multilocularis roundabout 2 0.0038 0.003 0.0028
Brugia malayi Protein kinase domain containing protein 0.0045 0.0059 0.0522
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0226 0.0827 0.0825
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Onchocerca volvulus 0.0045 0.0059 0.0917
Loa Loa (eye worm) TK protein kinase 0.0196 0.0701 0.3471
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0045 0.0059 0.0056
Echinococcus granulosus tyrosine protein kinase Blk 0.0196 0.0701 0.3471
Schistosoma mansoni tyrosine kinase 0.011 0.0335 0.1774
Echinococcus multilocularis tyrosine protein kinase csk 0.005 0.008 0.0077
Loa Loa (eye worm) TK/INSR protein kinase 0.0067 0.0152 0.0751
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0073 0.5
Brugia malayi Protein kinase domain containing protein 0.0045 0.0059 0.0522
Echinococcus granulosus tyrosine protein kinase csk 0.005 0.008 0.0395
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1566 0.6508 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0226 0.0827 0.4096
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Brugia malayi protein-tyrosine kinase 0.0196 0.0701 0.6487
Onchocerca volvulus 0.008 0.0209 0.3373
Schistosoma mansoni tyrosine kinase 0.0103 0.0306 0.1619
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Loa Loa (eye worm) TK/CSK protein kinase 0.005 0.008 0.0395
Echinococcus multilocularis tyrosine protein kinase Srms 0.0196 0.0701 0.0699
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Echinococcus granulosus tyrosine protein kinase Srms 0.0045 0.0059 0.029
Echinococcus granulosus tyrosine kinase 0.0196 0.0701 0.3471
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Trypanosoma cruzi cysteine peptidase, putative 0.0063 0.0134 0.0094
Echinococcus multilocularis growth factor receptor bound protein 2 0.006 0.0124 0.0121
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0073 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0181 0.0634 0.314
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0048 0.0073 0.0362
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0073 0.5
Mycobacterium ulcerans hypothetical protein 0.0825 0.3365 0.5
Echinococcus granulosus cyclin dependent kinase 5 0.0048 0.0073 0.0362
Trypanosoma cruzi cruzipain precursor, putative 0.0063 0.0134 0.0094
Brugia malayi Tyrosine-protein kinase abl-1 0.0286 0.1079 1
Loa Loa (eye worm) TK/ALK protein kinase 0.0279 0.1051 0.5205
Echinococcus multilocularis epidermal growth factor receptor 0.0103 0.0306 0.0304
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0226 0.0827 0.0825
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0226 0.0827 0.0825
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Onchocerca volvulus 0.0155 0.0524 0.8511
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Echinococcus multilocularis tyrosine protein kinase HCK 0.0166 0.0571 0.0569
Mycobacterium tuberculosis Conserved hypothetical protein 0.0825 0.3365 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.0073 0.0387
Loa Loa (eye worm) hypothetical protein 0.0191 0.0679 0.3362
Brugia malayi Protein kinase domain containing protein 0.0048 0.0073 0.0657
Echinococcus multilocularis tyrosine protein kinase csk 0.005 0.008 0.0077
Schistosoma mansoni adapter molecule crk 0.006 0.0124 0.0654
Schistosoma mansoni tyrosine kinase 0.0067 0.0152 0.0803
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0182 0.064 0.0637
Trypanosoma cruzi major cysteine proteinase, putative 0.0049 0.0077 0.0006
Echinococcus multilocularis cyclin dependent kinase 5 0.0048 0.0073 0.0071
Echinococcus multilocularis tyrosine protein kinase Abl 0.0251 0.0935 0.0932
Trypanosoma brucei mitochondrial DNA polymerase beta 0.1566 0.6508 1
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0045 0.0059 0.029
Loa Loa (eye worm) sex muscle abnormal protein 5 0.006 0.0124 0.0613
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0741 0.301 0.4565
Echinococcus multilocularis pol protein 0.2389 1 1
Echinococcus multilocularis tyrosine protein kinase csk 0.005 0.008 0.0077
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0048 0.0073 0.0362
Echinococcus granulosus tyrosine protein kinase Fyn 0.0226 0.0827 0.4096
Brugia malayi Protein kinase domain containing protein 0.0045 0.0059 0.0522
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.006 0.0124 0.0654
Schistosoma mansoni tyrosine kinase 0.0045 0.0059 0.031
Schistosoma mansoni nck2/grb4 0.006 0.0124 0.0654
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.0073 0.0071
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0067 0.0152 0.0149
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0196 0.0701 0.0699
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0741 0.301 0.4565
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.1566 0.6508 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0226 0.0827 0.0825
Loa Loa (eye worm) TK/ABL protein kinase 0.0507 0.2019 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.022 0.0802 0.1132
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Brugia malayi Protein kinase domain containing protein 0.0067 0.0152 0.1386
Loa Loa (eye worm) variant SH3 domain-containing protein 0.006 0.0124 0.0613
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.0055 0.0293
Schistosoma mansoni tyrosine kinase 0.0045 0.0059 0.031
Plasmodium falciparum protein kinase 5 0.0048 0.0073 0.5
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Echinococcus granulosus tyrosine protein kinase Src42A 0.0182 0.064 0.3168
Echinococcus granulosus tyrosine protein kinase Src42A 0.0226 0.0827 0.4096
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0048 0.0073 0.0362
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Echinococcus multilocularis cyclin dependent kinase 1 0.0048 0.0073 0.0071
Schistosoma mansoni tyrosine kinase 0.0089 0.0245 0.1296
Trypanosoma brucei DNA polymerase beta thumb, putative 0.022 0.0802 0.1132
Echinococcus granulosus tyrosine protein kinase Fyn 0.0226 0.0827 0.4096
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0067 0.0152 0.0751
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.0073 0.0283
Loa Loa (eye worm) hypothetical protein 0.0038 0.003 0.0149
Schistosoma mansoni tyrosine kinase 0.0075 0.0185 0.0978
Echinococcus multilocularis tyrosine protein kinase csk 0.005 0.008 0.0077
Brugia malayi SH2 domain containing protein 0.0045 0.0059 0.0522
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0196 0.0701 0.3471
Schistosoma mansoni serine/threonine protein kinase 0.0048 0.0073 0.0387
Giardia lamblia Kinase, CMGC CDK 0.0048 0.0073 0.5
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0226 0.0827 0.4096
Loa Loa (eye worm) hypothetical protein 0.006 0.0124 0.0613
Schistosoma mansoni growth factor receptor-bound protein 0.006 0.0124 0.0654
Echinococcus granulosus tyrosine protein kinase Fyn 0.0226 0.0827 0.4096
Echinococcus multilocularis tyrosine kinase 0.0045 0.0059 0.0056
Loa Loa (eye worm) hypothetical protein 0.0032 0.0002 0.0012
Brugia malayi Protein kinase domain containing protein 0.0045 0.0059 0.0522
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0226 0.0827 0.0825
Echinococcus multilocularis pol protein 0.2389 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0063 0.0134 0.0094
Loa Loa (eye worm) SRC-1 0.0226 0.0827 0.4096
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0741 0.301 0.4565
Echinococcus granulosus tyrosine kinase 0.0045 0.0059 0.029
Echinococcus multilocularis epidermal growth factor receptor 0.0181 0.0634 0.0632
Echinococcus multilocularis 0.0052 0.0087 0.0085
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.022 0.0802 0.1132
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0103 0.0306 0.1515
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0075 0.0185 0.0915
Echinococcus multilocularis NCK adaptor protein 0.006 0.0124 0.0121
Onchocerca volvulus Tyrosine kinase homolog 0.0176 0.0615 1
Echinococcus granulosus growth factor receptor bound protein 2 0.006 0.0124 0.0613
Brugia malayi Sex muscle abnormal protein 5 0.006 0.0124 0.1126
Brugia malayi Furin-like cysteine rich region family protein 0.0181 0.0634 0.5866
Echinococcus granulosus tyrosine protein kinase csk 0.005 0.008 0.0395
Echinococcus granulosus insulin receptor 0.0067 0.0152 0.0751
Leishmania major mitochondrial DNA polymerase beta 0.1566 0.6508 1
Echinococcus multilocularis insulin receptor 0.0067 0.0152 0.0149
Schistosoma mansoni tyrosine kinase 0.0089 0.0245 0.1296
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Echinococcus granulosus MAM 0.0032 0.0002 0.0012
Leishmania major cathepsin L-like protease 0.0063 0.0134 0.0094
Echinococcus granulosus roundabout 2 0.0038 0.003 0.0149
Brugia malayi Protein kinase domain containing protein 0.0279 0.1051 0.9743
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Echinococcus multilocularis tyrosine protein kinase shark 0.0045 0.0059 0.0056
Echinococcus granulosus tyrosine protein kinase ABL1 0.0507 0.2019 1
Loa Loa (eye worm) TK/FER protein kinase 0.0045 0.0059 0.029
Loa Loa (eye worm) hypothetical protein 0.0048 0.0071 0.0351
Echinococcus multilocularis tyrosine protein kinase Blk 0.0196 0.0701 0.0699
Schistosoma mansoni tyrosine kinase 0.0477 0.189 1
Echinococcus granulosus NCK adaptor protein 0.006 0.0124 0.0613
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.022 0.0802 0.1132
Echinococcus multilocularis c src tyrosine kinase 0.011 0.0335 0.0333
Loa Loa (eye worm) hypothetical protein 0.0233 0.0856 0.4237
Brugia malayi hypothetical protein 0.0045 0.0059 0.0522
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0057 0.0111 0.0058
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Loa Loa (eye worm) TK protein kinase 0.0166 0.0571 0.283
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0507 0.2019 0.2017
Echinococcus granulosus c src tyrosine kinase 0.011 0.0335 0.1661
Echinococcus granulosus tyrosine protein kinase Src64B 0.0226 0.0827 0.4096
Echinococcus granulosus tyrosine protein kinase HCK 0.0166 0.0571 0.283
Echinococcus granulosus tyrosine protein kinase Lyn 0.0227 0.0829 0.4107
Schistosoma mansoni tyrosine kinase 0.0226 0.0827 0.4376
Echinococcus multilocularis cyclin dependent kinase 0.0048 0.0073 0.0071
Echinococcus multilocularis pol protein 0.2389 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0226 0.0827 0.0825
Loa Loa (eye worm) hypothetical protein 0.0032 0.0002 0.0012
Onchocerca volvulus 0.0045 0.0059 0.0917
Plasmodium vivax protein kinase Crk2 0.0048 0.0073 0.5
Loa Loa (eye worm) SH2 domain-containing protein 0.0066 0.0148 0.0733
Schistosoma mansoni tyrosine kinase 0.0226 0.0827 0.4376
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0268 0.1006 0.145
Schistosoma mansoni hypothetical protein 0.0032 0.0002 0.0013
Echinococcus granulosus epidermal growth factor receptor 0.0103 0.0306 0.1515
Brugia malayi Immunoglobulin I-set domain containing protein 0.02 0.0717 0.6638
Echinococcus granulosus tyrosine protein kinase csk 0.005 0.008 0.0395
Trypanosoma cruzi cysteine peptidase, putative 0.0063 0.0134 0.0094
Entamoeba histolytica cell division protein kinase 2, putative 0.0048 0.0073 0.0283
Echinococcus granulosus cyclin dependent kinase 0.0048 0.0073 0.0362
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0063 0.0134 0.0094
Brugia malayi Variant SH3 domain containing protein 0.006 0.0124 0.1126
Echinococcus granulosus cyclin dependent kinase 1 0.0048 0.0073 0.0362
Echinococcus granulosus tyrosine protein kinase shark 0.0045 0.0059 0.029
Schistosoma mansoni tyrosine kinase 0.0089 0.0245 0.1296
Schistosoma mansoni tyrosine kinase 0.0103 0.0306 0.1619
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0075 0.0185 0.0182
Leishmania major cathepsin L-like protease 0.0063 0.0134 0.0094
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0226 0.0827 0.0825
Loa Loa (eye worm) TK/KIN16 protein kinase 0.02 0.0717 0.3551
Schistosoma mansoni hypothetical protein 0.0032 0.0002 0.0013
Loa Loa (eye worm) TK/EGFR protein kinase 0.0181 0.0634 0.314
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0226 0.0827 0.0825

Activities

Activity type Activity value Assay description Source Reference
Bmax (binding) = 485 fM mg-1 Bmax value against A1 receptor ChEMBL. 3351851
Bmax (binding) = 485 fM mg-1 Bmax value against A1 receptor ChEMBL. 3351851
IC50 (binding) = 3 nM Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding ChEMBL. 3351850
IC50 (binding) = 3 nM Binding affinity to adenosine A1 receptor of rat brain membranes with 1 M NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding ChEMBL. 3351850
IC50 (binding) = 37 nM Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding ChEMBL. 3351850
IC50 (binding) = 37 nM Binding affinity to adenosine A1 receptor of rat brain membranes without NaCl by inhibition of [125-I]-labeled aminobenzyl adenosine binding ChEMBL. 3351850
Kd (binding) = 0.8 nM Binding affinity towards adenosine A1 receptor in rat brain membrane(KD) ChEMBL. 3351851
Kd (binding) = 0.8 nM Binding affinity towards adenosine A1 receptor in rat brain membrane(KD) ChEMBL. 3351851
Kd (binding) = 37 nM Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes ChEMBL. 3351850
Kd (binding) = 37 nM Displacement of [125-I]-labeled aminobenzyl adenosine binding to adenosine A1 receptor of bovine brain membranes ChEMBL. 3351850
Ki (binding) = 0.037 uM Displacement of [3H]-PIA from adenosine A1 receptors of rat brain membrane ChEMBL. 7932565
Ki (binding) = 0.037 uM Displacement of [3H]-PIA from adenosine A1 receptors of rat brain membrane ChEMBL. 7932565
Ki (binding) = 0.7 uM Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets ChEMBL. 3351850
Ki (binding) = 0.7 uM Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane ChEMBL. 7932565
Ki (binding) = 0.7 uM Inhibition of NECA binding to adenosine A2 receptor mediates reduced adenylate cyclase activity in human platelets ChEMBL. 3351850
Ki (binding) = 0.7 uM Displacement of [3H]-CGS- 21680 from adenosine A2a receptors of rat striatal membrane ChEMBL. 7932565
Ki (binding) = 1.17 uM Displacement of [125I]-AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA ChEMBL. 7932565
Ki (binding) = 1.17 uM Displacement of [125I]-AB-MECA from membranes of CHO cells stably transfected with the rat adenosine A3 receptor cDNA ChEMBL. 7932565
Ratio (binding) = 2 Ratio of selectivity for A3 and A2a receptors at rat brain ChEMBL. 7932565
Ratio (binding) = 32 Ratio of selectivity for A3 and A1 receptors at rat brain ChEMBL. 7932565

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

3 literature references were collected for this gene.

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