Detailed information for compound 70851

Basic information

Technical information
  • TDR Targets ID: 70851
  • Name: (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-1-[(2S) -1-[5-(dimethylamino)naphthalen-1-yl]sulfonyl pyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-te trahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • MW: 538.658 | Formula: C28H34N4O5S
  • H donors: 0 H acceptors: 5 LogP: 2.77 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1CCCN1S(=O)(=O)c1cccc2c1cccc2N(C)C)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1
  • InChi: 1S/C28H34N4O5S/c1-17-25-22(32(26(17)33)27(34)18-12-13-18)14-16-30(25)28(35)23-10-6-15-31(23)38(36,37)24-11-5-7-19-20(24)8-4-9-21(19)29(2)3/h4-5,7-9,11,17-18,22-23,25H,6,10,12-16H2,1-3H3/t17-,22-,23-,25+/m0/s1
  • InChiKey: VSHOGRNAHIXNQF-XVYJZYCRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-1-[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]pyrrolidine-2-carbonyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • (3aS,6S,6aR)-4-[cyclopropyl(oxo)methyl]-1-[[(2S)-1-[[5-(dimethylamino)-1-naphthyl]sulfonyl]-2-pyrrolidinyl]-oxomethyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • (3aS,6S,6aR)-4-cyclopropylcarbonyl-1-[(2S)-1-[5-(dimethylamino)naphthalen-1-yl]sulfonylpyrrolidin-2-yl]carbonyl-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • (3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-1-[(2S)-1-naphthionylprolyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
  • Pyrrolo[3,2-b]pyrrol-2(1H)-one, 1-(cyclopropylcarbonyl)-4-[[1-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-2-pyrrolidinyl]carbonyl]hexahydro-3-methyl-, (3S,3aR,6aS)-
  • AIDS-114394
  • AIDS114394

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human rhinovirus sp. Human rhinovirus A protease Starlite/ChEMBL References
Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) Human herpes virus 5 capsid protein P40 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0475 0.1738 0.1733
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0856 0.3223 0.3223
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0058 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0207 0.0185
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0856 0.3223 0.3219
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.0266 0.026
Plasmodium vivax ataxin-2 like protein, putative 0.0049 0.0077 0.0072
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0405 0.1466 0.1466
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0035 0.0023 0.0018
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0077 0.0072
Brugia malayi aspartic protease BmAsp-2, identical 0.0096 0.0259 0.0253
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0077 0.0072
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.2594 1 1
Loa Loa (eye worm) hypothetical protein 0.0381 0.137 0.1365
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0005 0.0005
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0856 0.3223 0.3223
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0856 0.3223 0.3219
Brugia malayi hypothetical protein 0.0049 0.0077 0.0072
Loa Loa (eye worm) hypothetical protein 0.0098 0.0266 0.026
Echinococcus multilocularis GPCR, family 2 0.0031 0.0005 0.0005
Plasmodium vivax DNA polymerase alpha, putative 0.0856 0.3223 0.3219
Loa Loa (eye worm) hypothetical protein 0.0475 0.1738 0.1733
Echinococcus granulosus neuropeptide receptor 0.071 0.2653 0.2653
Echinococcus granulosus Niemann Pick C1 protein 0.0276 0.0959 0.0959
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0856 0.3223 0.3219
Echinococcus multilocularis protein patched 0.0083 0.0207 0.0207
Leishmania major hypothetical protein, conserved 0.0035 0.0023 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Trypanosoma cruzi DNA polymerase zeta catalytic subunit, putative 0.0381 0.137 0.1365
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0023 0.0023
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.2594 1 1
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0856 0.3223 0.3223
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0058 0.0058
Brugia malayi glutaminase DH11.1 0.0269 0.0935 0.0931
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0856 0.3223 0.3207
Mycobacterium leprae Probable lipase LipE 0.0035 0.0023 0.5
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0856 0.3223 0.3223
Leishmania major DNA polymerase delta catalytic subunit, putative 0.2594 1 1
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0856 0.3223 0.3223
Brugia malayi hypothetical protein 0.0096 0.0259 0.0253
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0058 0.0058
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0023 0.0018
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0005 0.0005
Toxoplasma gondii DNA polymerase family B protein 0.0856 0.3223 0.3219
Giardia lamblia DNA polymerase delta, catalytic subunit 0.2594 1 1
Plasmodium falciparum plasmepsin I 0.0405 0.1466 0.1461
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0649 0.2418 0.2414
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0856 0.3223 0.3219
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0023 0.0023
Brugia malayi CHE-14 protein 0.0083 0.0207 0.0202
Loa Loa (eye worm) hypothetical protein 0.0381 0.137 0.1365
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0405 0.1466 0.1461
Plasmodium falciparum plasmepsin VI 0.0405 0.1466 0.1461
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.2594 1 1
Plasmodium falciparum DNA polymerase zeta catalytic subunit, putative 0.0381 0.137 0.1365
Giardia lamblia DNA polymerase alpha subunit A 0.0381 0.137 0.1204
Echinococcus multilocularis Niemann Pick C1 protein 0.0193 0.0637 0.0637
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Schistosoma mansoni hypothetical protein 0.008 0.0196 0.0196
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0237 0.0808 0.0808
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0083 0.0207 0.0202
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0005 0.0005
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0381 0.137 0.0783
Echinococcus multilocularis expressed conserved protein 0.0181 0.0591 0.0591
Plasmodium vivax aspartyl protease, putative 0.0096 0.0259 0.0253
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.0091 0.0086
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.2594 1 1
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0005 0.0005
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.2594 1 1
Onchocerca volvulus 0.0445 0.162 0.16
Plasmodium vivax DNA polymerase zeta catalytic subunit, putative 0.0856 0.3223 0.3219
Schistosoma mansoni hypothetical protein 0.0031 0.0005 0.0005
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0096 0.0259 0.0253
Brugia malayi beta-lactamase family protein 0.0035 0.0023 0.0018
Plasmodium falciparum plasmepsin X 0.0096 0.0259 0.0253
Brugia malayi beta-lactamase family protein 0.0035 0.0023 0.0018
Loa Loa (eye worm) hypothetical protein 0.0445 0.162 0.1615
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0058 0.0058
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0058 0.0058
Schistosoma mansoni cathepsin D (A01 family) 0.1195 0.4546 0.4546
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0058 0.0053
Brugia malayi Niemann-Pick C1 protein precursor 0.0193 0.0637 0.0632
Plasmodium vivax DNA polymerase epsilon, catalytic subunit a, putative 0.0856 0.3223 0.3219
Echinococcus granulosus geminin 0.0332 0.1179 0.1179
Plasmodium vivax plasmepsin IV, putative 0.0405 0.1466 0.1461
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0856 0.3223 0.3223
Schistosoma mansoni hypothetical protein 0.0067 0.0145 0.0145
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0078 0.0188 0.0165
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0023 0.0018
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0058 0.0058
Loa Loa (eye worm) hypothetical protein 0.0137 0.042 0.0415
Toxoplasma gondii DNA polymerase 0.2594 1 1
Schistosoma mansoni hypothetical protein 0.0332 0.1179 0.1179
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.0266 0.026
Echinococcus granulosus Niemann Pick C1 protein 0.0193 0.0637 0.0637
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0196 0.0648 0.0648
Mycobacterium tuberculosis Conserved protein 0.0035 0.0023 0.0232
Loa Loa (eye worm) hypothetical protein 0.0193 0.0637 0.0632
Brugia malayi beta-lactamase 0.0035 0.0023 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Echinococcus multilocularis geminin 0.0332 0.1179 0.1179
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0405 0.1466 0.1466
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0856 0.3223 0.3207
Plasmodium falciparum plasmepsin VII 0.0096 0.0259 0.0253
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0856 0.3223 0.3219
Loa Loa (eye worm) hypothetical protein 0.0096 0.0259 0.0253
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.0266 0.026
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.2119 0.8147 0.8146
Schistosoma mansoni neuropeptide receptor 0.071 0.2653 0.2653
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0023 0.0232
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.2594 1 1
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0023 0.0018
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.2594 1 1
Plasmodium falciparum plasmepsin IV 0.0405 0.1466 0.1461
Brugia malayi Pepsin A precursor 0.0096 0.0259 0.0253
Entamoeba histolytica DNA polymerase zeta catalytic subunit, putative 0.0381 0.137 0.0783
Schistosoma mansoni hypothetical protein 0.008 0.0196 0.0196
Loa Loa (eye worm) beta-lactamase 0.0035 0.0023 0.0018
Toxoplasma gondii aspartyl protease ASP1 0.0405 0.1466 0.1461
Mycobacterium tuberculosis Conserved protein 0.0035 0.0023 0.0232
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0078 0.0188 0.0165
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0856 0.3223 0.3207
Loa Loa (eye worm) hypothetical protein 0.0035 0.0023 0.0018
Echinococcus granulosus sterol regulatory element binding protein 0.0083 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0049 0.0077 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Plasmodium falciparum DNA polymerase epsilon catalytic subunit A, putative 0.0475 0.1738 0.1733
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0023 0.0023
Loa Loa (eye worm) hypothetical protein 0.0035 0.0023 0.0018
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0023 0.0018
Brugia malayi DNA polymerase family B containing protein 0.0856 0.3223 0.3219
Loa Loa (eye worm) DNA polymerase epsilon catalytic subunit 0.0381 0.137 0.1365
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0058 0.0053
Schistosoma mansoni hypothetical protein 0.0031 0.0005 0.0005
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0856 0.3223 0.3219
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Trichomonas vaginalis conserved hypothetical protein 0.0381 0.137 0.135
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.2594 1 1
Loa Loa (eye worm) hypothetical protein 0.0405 0.1466 0.1461
Loa Loa (eye worm) hypothetical protein 0.0035 0.0023 0.0018
Plasmodium falciparum plasmepsin VIII, putative 0.0096 0.0259 0.0253
Loa Loa (eye worm) glutaminase 2 0.0269 0.0935 0.0931
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0856 0.3223 0.3219
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0023 0.0018
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0405 0.1466 0.1446
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.2594 1 1
Echinococcus granulosus expressed conserved protein 0.0181 0.0591 0.0591
Loa Loa (eye worm) hypothetical protein 0.0067 0.0145 0.014
Loa Loa (eye worm) hypothetical protein 0.0096 0.0259 0.0253
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Echinococcus multilocularis sterol regulatory element binding protein 0.0083 0.0207 0.0207
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0005 0.0005
Schistosoma mansoni patched 1 0.0083 0.0207 0.0207
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0023 0.0232
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0023 0.5
Schistosoma mansoni hypothetical protein 0.008 0.0196 0.0196
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0005 0.0005
Onchocerca volvulus DNA polymerase homolog 0.0856 0.3223 0.3207
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0005 0.0005
Schistosoma mansoni hypothetical protein 0.0031 0.0005 0.0005
Trichomonas vaginalis DNA polymerase II, putative 0.0856 0.3223 0.3207
Loa Loa (eye worm) glutaminase 0.0269 0.0935 0.0931
Brugia malayi hypothetical protein 0.0096 0.0259 0.0253
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Trypanosoma brucei PAB1-binding protein , putative 0.0049 0.0077 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0023 0.0232
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Toxoplasma gondii aspartyl protease 0.0096 0.0259 0.0253
Loa Loa (eye worm) hypothetical protein 0.0856 0.3223 0.3219
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0856 0.3223 0.3207
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0405 0.1466 0.1466
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0023 0.0232
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0078 0.0188 0.0165
Schistosoma mansoni glutaminase 0.0269 0.0935 0.0935
Schistosoma mansoni hypothetical protein 0.008 0.0196 0.0196
Onchocerca volvulus 0.0096 0.0259 0.0236
Plasmodium falciparum ataxin-2 like protein, putative 0.0049 0.0077 0.0072
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0023 0.0023
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Plasmodium vivax aspartyl proteinase, putative 0.0405 0.1466 0.1461
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.2594 1 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.0207 0.0202
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0023 0.0232
Echinococcus multilocularis G protein coupled receptor 139 0.071 0.2653 0.2653
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0227 0.0769 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0005 0.0005
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.2594 1 1
Echinococcus multilocularis neuropeptide receptor 0.071 0.2653 0.2653
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0856 0.3223 0.3223
Plasmodium vivax aspartyl protease, putative 0.0096 0.0259 0.0253
Schistosoma mansoni cathepsin D (A01 family) 0.1195 0.4546 0.4546
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0856 0.3223 0.3207
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0005 0.0005
Mycobacterium tuberculosis Conserved protein 0.0035 0.0023 0.0232
Loa Loa (eye worm) hypothetical protein 0.0035 0.0023 0.0018
Plasmodium falciparum plasmepsin II 0.0405 0.1466 0.1461
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0856 0.3223 0.3219
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Trypanosoma cruzi PAB1-binding protein , putative 0.0049 0.0077 0.0072
Leishmania major DNA polymerase zeta catalytic subunit, putative 0.0381 0.137 0.1365
Schistosoma mansoni hypothetical protein 0.0332 0.1179 0.1179
Plasmodium falciparum plasmepsin V 0.0096 0.0259 0.0253
Loa Loa (eye worm) hypothetical protein 0.0275 0.0957 0.0952
Toxoplasma gondii DNA polymerase family B protein 0.0381 0.137 0.1365
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0096 0.0259 0.0259
Brugia malayi Eukaryotic aspartyl protease family protein 0.0096 0.0259 0.0253
Plasmodium falciparum plasmepsin III 0.0096 0.0259 0.0253
Brugia malayi hypothetical protein 0.0032 0.0009 0.0004
Toxoplasma gondii ABC1 family protein 0.0035 0.0023 0.0018
Echinococcus multilocularis Niemann Pick C1 protein 0.0276 0.0959 0.0959
Echinococcus granulosus GPCR family 2 0.0031 0.0005 0.0005
Onchocerca volvulus 0.0096 0.0259 0.0236
Leishmania major hypothetical protein, conserved 0.0049 0.0077 0.0072
Trichomonas vaginalis conserved hypothetical protein 0.0058 0.0112 0.0089
Mycobacterium ulcerans glutaminase 0.0269 0.0935 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0096 0.0259 0.0253
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0856 0.3223 0.3223
Loa Loa (eye worm) hypothetical protein 0.0035 0.0023 0.0018
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0475 0.1738 0.1719
Brugia malayi DNA polymerase alpha catalytic subunit 0.0856 0.3223 0.3219
Echinococcus multilocularis protein dispatched 1 0.0094 0.0253 0.0253
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0381 0.137 0.1365
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0405 0.1466 0.1461
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0856 0.3223 0.3219
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0023 0.0018
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0116 0.0116
Loa Loa (eye worm) aspartyl protease 6 0.0096 0.0259 0.0253
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Plasmodium falciparum plasmepsin IX 0.0096 0.0259 0.0253
Schistosoma mansoni hypothetical protein 0.0031 0.0005 0.0005
Toxoplasma gondii aspartyl protease ASP3 0.0096 0.0259 0.0253
Trichomonas vaginalis glutaminase, putative 0.0269 0.0935 0.0914
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0145 0.014
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0023 0.0232
Schistosoma mansoni memapsin-2 (A01 family) 0.0096 0.0259 0.0259
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0475 0.1738 0.1733
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0023 0.0232
Loa Loa (eye worm) hypothetical protein 0.0101 0.028 0.0275
Loa Loa (eye worm) hypothetical protein 0.0512 0.1881 0.1877
Toxoplasma gondii LsmAD domain-containing protein 0.0049 0.0077 0.0072
Plasmodium vivax plasmepsin V, putative 0.0096 0.0259 0.0253
Brugia malayi hypothetical protein 0.0445 0.162 0.1615
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0096 0.0259 0.0253
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0856 0.3223 0.3223
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0856 0.3223 0.3093
Plasmodium vivax aspartyl proteinase, putative 0.0096 0.0259 0.0253
Plasmodium vivax aspartyl protease, putative 0.0096 0.0259 0.0253
Echinococcus granulosus Protein patched homolog 1 0.0083 0.0207 0.0207
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0856 0.3223 0.3219
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.0188 0.0165
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0058 0.0058

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.34 uM Tested in vitro for inhibitory activity of the compound against Protease ChEMBL. 12067545
IC50 (binding) = 0.34 uM Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity. ChEMBL. 11754575
IC50 (binding) = 0.34 uM Inhibition of human cytomegalovirus protease in HCMV pNA assay. ChEMBL. 14521407
IC50 (binding) = 0.34 uM Tested in vitro for inhibitory activity of the compound against Protease ChEMBL. 12067545
IC50 (binding) = 0.34 uM Concentration required for inhibition of human cytomegalo virus (HCMV) protease activity. ChEMBL. 11754575
IC50 (binding) = 0.34 uM Inhibition of human cytomegalovirus protease in HCMV pNA assay. ChEMBL. 14521407
IC50 (binding) > 10 uM Concentration required for 50% elastase inhibition ChEMBL. 11754575
IC50 (binding) > 100 uM Concentration required for 50% Acetylcholinesterase inhibition ChEMBL. 11754575
IC50 (binding) > 100 uM Concentration required for 50% Acetylcholinesterase inhibition ChEMBL. 11754575
IC50 (binding) > 200 uM Concentration required for 50% thrombin inhibition ChEMBL. 11754575
IC50 (binding) > 200 uM Concentration required for 50% thrombin inhibition ChEMBL. 11754575
Ki (binding) = 20 nM Binding affinity towards Human cytomegalovirus (HCMV) protease ChEMBL. 11754575
Ki (binding) = 20 nM Potency against human cytomegalovirus protease in HCMV pNA assay ChEMBL. 14521407
Ki (binding) = 20 nM Binding affinity towards Human cytomegalovirus (HCMV) protease ChEMBL. 11754575
Ki (binding) = 20 nM Potency against human cytomegalovirus protease in HCMV pNA assay ChEMBL. 14521407
T1/2 (ADMET) = 5 hr Half life of the compound in human plasma was reported ChEMBL. 12067545

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.