Detailed information for compound 176392

Basic information

Technical information
  • TDR Targets ID: 176392
  • Name: (2R,4S)-2-[(1R)-2-(ethylamino)-1-[(2-naphthal en-2-ylacetyl)amino]-2-oxoethyl]-N-[2-[[(2R,4 S)-2-[(1R)-2-(ethylamino)-1-[(2-naphthalen-2- ylacetyl)amino]-2-oxoethyl]-5,5-dimethyl-1,3- thiazolidine-4-carbonyl]amino]ethyl]-5,5-dime thyl-1,3-thiazolidine-4-carboxamide
  • MW: 883.133 | Formula: C46H58N8O6S2
  • H donors: 8 H acceptors: 6 LogP: 4.35 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 3
  • SMILES: CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@@H]1N[C@H](SC1(C)C)[C@@H](C(=O)NCC)NC(=O)Cc1ccc2c(c1)cccc2)NC(=O)Cc1ccc2c(c1)cccc2
  • InChi: 1S/C46H58N8O6S2/c1-7-47-39(57)35(51-33(55)25-27-17-19-29-13-9-11-15-31(29)23-27)43-53-37(45(3,4)61-43)41(59)49-21-22-50-42(60)38-46(5,6)62-44(54-38)36(40(58)48-8-2)52-34(56)26-28-18-20-30-14-10-12-16-32(30)24-28/h9-20,23-24,35-38,43-44,53-54H,7-8,21-22,25-26H2,1-6H3,(H,47,57)(H,48,58)(H,49,59)(H,50,60)(H,51,55)(H,52,56)/t35-,36-,37+,38+,43-,44-/m1/s1
  • InChiKey: VDXLUWKNQATZLB-ZDHSOWNUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R,4S)-2-[(1R)-2-(ethylamino)-1-[[2-(2-naphthyl)acetyl]amino]-2-oxo-ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(ethylamino)-1-[[2-(2-naphthyl)acetyl]amino]-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-(ethylamino)-1-[[2-(2-naphthalenyl)-1-oxoethyl]amino]-2-oxoethyl]-N-[2-[[[(2R,4S)-2-[(1R)-2-(ethylamino)-1-[[2-(2-naphthalenyl)-1-oxoethyl]amino]-2-oxoethyl]-5,5-dimethyl-4-thiazolidinyl]-oxomethyl]amino]ethyl]-5,5-dimethyl-4-thiazolidinecarboxamide
  • (2R,4S)-2-[(1R)-2-(ethylamino)-1-(2-naphthalen-2-ylethanoylamino)-2-oxo-ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(ethylamino)-1-(2-naphthalen-2-ylethanoylamino)-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidin-4-yl]carbonylamino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-(ethylamino)-2-keto-1-[[2-(2-naphthyl)acetyl]amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(ethylamino)-2-keto-1-[[2-(2-naphthyl)acetyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-ethylamino-1-[(2-naphthalen-2-ylacetyl)amino]-2-oxoethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-ethylamino-1-[(2-naphthalen-2-ylacetyl)amino]-2-oxoethyl]-5,5-dimethyl1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-ethylamino-1-[[2-(2-naphthyl)acetyl]amino]-2-oxo-ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-ethylamino-1-[[2-(2-naphthyl)acetyl]amino]-2-oxo-ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-ethylamino-1-[[2-(2-naphthyl)-1-oxoethyl]amino]-2-oxoethyl]-N-[2-[[[(2R,4S)-2-[(1R)-2-ethylamino-1-[[2-(2-naphthyl)-1-oxoethyl]amino]-2-oxoethyl]-5,5-dimethyl-4-thiazolidinyl]-oxomethyl]amino]ethyl]-5,5-dimethyl-4-thiazolidinecarboxamide
  • (2R,4S)-2-[(1R)-2-ethylamino-2-keto-1-[[2-(2-naphthyl)acetyl]amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-ethylamino-2-keto-1-[[2-(2-naphthyl)acetyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxamide
  • (2R,4S)-2-[(1R)-2-ethylamino-1-(2-naphthalen-2-ylethanoylamino)-2-oxo-ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-ethylamino-1-(2-naphthalen-2-ylethanoylamino)-2-oxo-ethyl]-5,5-dimethyl-1,3-thiazolidin-4-yl]carbonylamino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
  • AIDS-005386
  • AIDS005386
  • penicillin deriv. 27
  • [2R-[2.alpha.(R*),4.beta.]]-4,4'-[1,2-Ethanediyl]bis[aminocarbonyl]-bis[N-ethyl-5,5-dimethyl-.alpha.-[(2-naphthylacetyl)amino]-2-thiazolidineacetamide]

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae conserved hypothetical protein 0.0111 0.0467 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0111 0.0467 0.0455
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.0111 0.0467 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0467 0.046
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.0111 0.0467 0.0455
Trypanosoma cruzi phosphatidylinositol kinase, putative 0.0111 0.0467 0.027
Trichomonas vaginalis PIKK family atypical protein kinase 0.1155 0.6645 0.6642
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0045 0.0076 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.3227 0.3222
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0066 0.0202 0.0191
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.3227 0.3222
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Loa Loa (eye worm) AGC/AKT protein kinase 0.0106 0.0439 0.0439
Trichomonas vaginalis PIKK family atypical protein kinase 0.1721 1 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0066 0.0202 0.0191
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.1721 1 1
Entamoeba histolytica protein kinase, putative 0.0106 0.0439 0.0428
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0066 0.0198 0.0186
Trichomonas vaginalis PIKK family atypical protein kinase 0.0928 0.5303 0.53
Toxoplasma gondii hypothetical protein 0.0124 0.0544 0.064
Trichomonas vaginalis PIKK family atypical protein kinase 0.1369 0.7915 0.7913
Brugia malayi Protein kinase domain containing protein 0.0106 0.0439 0.0428
Trichomonas vaginalis AGC family protein kinase 0.0106 0.0439 0.0432
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0111 0.0467 0.046
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0111 0.0467 0.046
Trichomonas vaginalis PIKK family atypical protein kinase 0.0326 0.1736 0.173
Trichomonas vaginalis conserved hypothetical protein 0.0124 0.0544 0.0537
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.1721 1 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0467 0.0467
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0577 0.3227 0.2915
Echinococcus multilocularis rac serine:threonine kinase 0.0073 0.0241 0.023
Trichomonas vaginalis PIKK family atypical protein kinase 0.0326 0.1736 0.173
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0111 0.0467 0.0534
Echinococcus multilocularis nervana 2 0.0066 0.0198 0.0186
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis PIKK family atypical protein kinase 0.0929 0.5312 0.5308
Echinococcus multilocularis serine protein kinase ATM 0.0326 0.1736 0.1727
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0111 0.0467 0.0455
Toxoplasma gondii FATC domain-containing protein 0.0326 0.1736 0.2271
Trichomonas vaginalis PIKK family atypical protein kinase 0.1369 0.7915 0.7913
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0111 0.0467 0.0455
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0073 0.0241 0.004
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0111 0.0467 0.0455
Trichomonas vaginalis conserved hypothetical protein 0.0124 0.0544 0.0537
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0111 0.0467 0.0028
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0066 0.0202 0.3229
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0111 0.0467 0.027
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0111 0.0467 0.0534
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.0029 0.0017
Echinococcus multilocularis Zinc finger, PHD finger 0.0111 0.0467 0.0455
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0096 0.038 0.0182
Trypanosoma brucei target of rapamycin kinase 3, putative 0.137 0.7923 0.7828
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0051 0.0043
Schistosoma mansoni serine/threonine-protein kinase 0.0073 0.0241 0.023
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.0467 0.0455
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0049 0.0038
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.1721 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0111 0.0467 0.0455
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0111 0.0467 0.027
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.5898 0.5895
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0577 0.3227 0.3219
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0142 0.0647 0.064
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.1721 1 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0142 0.0647 0.0636
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0577 0.3227 0.3219
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0467 0.0467
Trichomonas vaginalis PIKK family atypical protein kinase 0.1369 0.7915 0.7913
Brugia malayi p70 ribosomal S6 kinase beta 0.01 0.04 0.0389
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0111 0.0467 0.0455
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.3227 0.3222
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0111 0.0467 0.027
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.3227 0.3222
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0066 0.0202 0.0191
Trichomonas vaginalis PIKK family atypical protein kinase 0.128 0.7389 0.7387
Schistosoma mansoni phosphatidylinositol 4-kinase type-II 0.0111 0.0467 0.0455
Entamoeba histolytica PH domain containing protein kinase, putative 0.0073 0.0241 0.023
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0111 0.0467 0.0455
Toxoplasma gondii target of rapamycin (TOR), putative 0.128 0.7389 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0111 0.0467 0.046
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0111 0.0467 0.0455
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0111 0.0467 0.0455
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0063 0.0179 0.0168
Trichomonas vaginalis PIKK family atypical protein kinase 0.1369 0.7915 0.7913
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0467 0.0467
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0034 0.0012 0.0012
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0111 0.0467 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.01 0.04 0.04
Trichomonas vaginalis AGC family protein kinase 0.0106 0.0439 0.0432
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0111 0.0467 0.0534
Entamoeba histolytica phosphatidylinositol 3-kinase 3, putative 0.0111 0.0467 0.0455
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0111 0.0467 0.027
Trichomonas vaginalis PIKK family atypical protein kinase 0.1721 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0462 0.2543 0.2538
Trichomonas vaginalis AGC family protein kinase 0.0034 0.0012 0.0004
Loa Loa (eye worm) hypothetical protein 0.0363 0.1957 0.1957
Echinococcus multilocularis nervana 2 0.0066 0.0198 0.0186
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0111 0.0467 0.0455
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1454 0.1444
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.0111 0.0467 0.0467
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0111 0.0467 0.0455
Schistosoma mansoni fkbp-rapamycin associated protein 0.0326 0.1736 0.1727
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0111 0.0467 1
Loa Loa (eye worm) phosphatidylinositol 3 0.1721 1 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0111 0.0467 0.0455
Schistosoma mansoni hypothetical protein 0.0252 0.1299 0.1289
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0111 0.0467 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.128 0.7389 0.7387
Trichomonas vaginalis PIKK family atypical protein kinase 0.128 0.7389 0.7387
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0111 0.0467 0.027
Echinococcus granulosus serine protein kinase ATM 0.0326 0.1736 0.1727
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0111 0.0467 0.0028
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0142 0.0647 0.0454
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0111 0.0467 0.027
Trichomonas vaginalis PIKK family atypical protein kinase 0.128 0.7389 0.7387
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0326 0.1736 0.1566
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis conserved hypothetical protein 0.0124 0.0544 0.0537
Loa Loa (eye worm) hypothetical protein 0.0326 0.1736 0.1736
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0034 0.0012 0.0012
Leishmania major phosphatidylinositol 3-kinase, putative 0.0577 0.3227 0.2895
Trichomonas vaginalis AGC family protein kinase 0.0034 0.0012 0.0004
Trichomonas vaginalis PIKK family atypical protein kinase 0.0928 0.5303 0.53
Echinococcus granulosus phosphatidylinositol 3 kinase catalytic subunit 0.0111 0.0467 0.0455
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0111 0.0467 0.0455
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0111 0.0467 0.027
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0029 0.0017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0929 0.5312 0.5308
Trichomonas vaginalis PIKK family atypical protein kinase 0.1369 0.7915 0.7913
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0111 0.0467 0.0455
Entamoeba histolytica hypothetical protein 0.0111 0.0467 0.0455
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0142 0.0647 0.0454
Loa Loa (eye worm) hypothetical protein 0.0351 0.1886 0.1886
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0252 0.1299 0.1289
Loa Loa (eye worm) phosphatidylinositol kinase 0.0111 0.0467 0.0467
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0029 0.0017
Entamoeba histolytica protein kinase, putative 0.0106 0.0439 0.0428
Trichomonas vaginalis AGC family protein kinase 0.0106 0.0439 0.0432
Loa Loa (eye worm) hypothetical protein 0.0111 0.0467 0.0467
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0066 0.0198 0.0186
Entamoeba histolytica phosphatidylinositol-4,5-bisphosphate 3-kinase, putative 0.0111 0.0467 0.0455
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0063 0.0179 0.0172
Loa Loa (eye worm) phosphatidylinositol 3 0.0577 0.3227 0.3227
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0063 0.0179 0.0168
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.5898 0.5895
Plasmodium falciparum phosphatidylinositol 3- and 4-kinase, putative 0.0111 0.0467 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0066 0.0198 0.0186
Trichomonas vaginalis AGC family protein kinase 0.0106 0.0439 0.0432
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0363 0.1957 0.2572
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0142 0.0647 0.0454
Loa Loa (eye worm) hypothetical protein 0.0252 0.1299 0.1299
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.0467 0.0455
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0063 0.0179 0.0172
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0142 0.0647 0.0636
Echinococcus granulosus nervana 2 0.0066 0.0198 0.0186
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0326 0.1736 0.1727
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0063 0.0179 0.0168
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0076 0.0069
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0142 0.0647 0.0636
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.1721 1 1
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0577 0.3227 0.2895
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.8855 0.8853
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0111 0.0467 0.0455
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0111 0.0467 0.046
Onchocerca volvulus 0.0111 0.0467 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0111 0.0467 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0111 0.0467 0.046
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0142 0.0647 0.0218
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0467 0.0467
Trichomonas vaginalis PIKK family atypical protein kinase 0.0326 0.1736 0.173
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0015 0.0007
Trichomonas vaginalis PIKK family atypical protein kinase 0.128 0.7389 0.7387
Trichomonas vaginalis PIKK family atypical protein kinase 0.1018 0.5838 0.5835
Trichomonas vaginalis PIKK family atypical protein kinase 0.0214 0.1079 0.1072
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.137 0.7923 0.7822
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0111 0.0467 0.046
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0326 0.1736 0.1727
Plasmodium vivax hypothetical protein, conserved 0.0111 0.0467 1
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0111 0.0467 0.0455
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis AGC family protein kinase 0.0106 0.0439 0.0432
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0142 0.0647 0.0218
Echinococcus granulosus serine/threonine protein kinase 0.0073 0.0241 0.023
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.0467 0.0455
Schistosoma mansoni phosphatidylinositol 3-kinase class 0.0111 0.0467 0.0455
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0326 0.1736 0.1357
Trichomonas vaginalis PIKK family atypical protein kinase 0.0929 0.5312 0.5308
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0111 0.0467 0.027
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0029 0.0029
Trichomonas vaginalis PIKK family atypical protein kinase 0.128 0.7389 0.7387
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0111 0.0467 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.1721 1 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0111 0.0467 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.1018 0.5838 0.5835
Plasmodium falciparum phosphatidylinositol 4-kinase 0.0111 0.0467 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0929 0.5312 0.5308
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0111 0.0467 0.0534
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.0467 0.0455
Trichomonas vaginalis PIKK family atypical protein kinase 0.1028 0.5898 0.5895
Brugia malayi FAT domain containing protein 0.0252 0.1299 0.1289
Trichomonas vaginalis conserved hypothetical protein 0.0252 0.1299 0.1293
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0111 0.0467 0.0455
Loa Loa (eye worm) hypothetical protein 0.0045 0.0076 0.0076
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0111 0.0467 0.0455
Trichomonas vaginalis AGC family protein kinase 0.0106 0.0439 0.0432
Schistosoma mansoni serine/threonine-protein kinase 0.0073 0.0241 0.023
Giardia lamblia Phosphatidylinositol 4-kinase 0.0111 0.0467 0.027
Trichomonas vaginalis conserved hypothetical protein 0.0142 0.0647 0.064
Onchocerca volvulus 0.0111 0.0467 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0073 0.0241 0.023
Loa Loa (eye worm) hypothetical protein 0.0034 0.0012 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0363 0.1957 0.1951
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.0111 0.0467 0.027
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0577 0.3227 0.3219
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0577 0.3227 0.2915
Trichomonas vaginalis AGC family protein kinase 0.0106 0.0439 0.0432
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0326 0.1736 0.1727
Trichomonas vaginalis PIKK family atypical protein kinase 0.1721 1 1
Trypanosoma cruzi phosphatidylinositol 4-kinase, putative 0.0111 0.0467 0.027
Entamoeba histolytica hypothetical protein 0.0326 0.1736 0.1727
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0577 0.3227 0.3087
Echinococcus granulosus Phosphatidylinositol 4 kinase type 2 beta 0.0111 0.0467 0.0455
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0326 0.1736 0.1727
Loa Loa (eye worm) hypothetical protein 0.0063 0.0179 0.0179
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.0111 0.0467 0.0455
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0252 0.1299 0.1289
Mycobacterium ulcerans putative regulatory protein 0.0045 0.0076 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.1117 0.6425 0.6422
Loa Loa (eye worm) phosphatidylinositol 3 0.0111 0.0467 0.0467
Trichomonas vaginalis PIKK family atypical protein kinase 0.0928 0.5303 0.53
Loa Loa (eye worm) AGC/NDR protein kinase 0.0034 0.0012 0.0012
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0111 0.0467 0.046
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.1721 1 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0034 0.0012 0.0012
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0326 0.1736 0.1727
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0715 0.4042 0.3768
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Plasmodium vivax phosphatidylinositol 3- and 4-kinase, putative 0.0111 0.0467 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0214 0.1079 0.0895
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0326 0.1736 0.1727
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0034 0.0012 0.0012
Entamoeba histolytica hypothetical protein 0.0111 0.0467 0.0455
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0111 0.0467 0.046
Trypanosoma cruzi target of rapamycin kinase 3 0.137 0.7923 0.788
Trypanosoma brucei phosphatidylinositol 3-kinase catalytic subunit, putative 0.0111 0.0467 0.0028
Giardia lamblia GTOR 0.1721 1 1
Loa Loa (eye worm) AGC/PKN protein kinase 0.0034 0.0012 0.0012
Trichomonas vaginalis AGC family protein kinase 0.0034 0.0012 0.0004
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0111 0.0467 0.046
Toxoplasma gondii AGC kinase 0.01 0.04 0.0444
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0111 0.0467 0.046
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0142 0.0647 0.064
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0063 0.0179 0.0172
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.1721 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.128 0.7389 0.7387
Plasmodium vivax phosphatidylinositol 4-kinase, putative 0.0111 0.0467 1
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.0111 0.0467 0.0028
Trichomonas vaginalis PIKK family atypical protein kinase 0.147 0.851 0.8509
Echinococcus granulosus phosphatidylinositol 4 kinase beta 0.0111 0.0467 0.0455
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0096 0.038 0.0373
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0096 0.038 0.0373
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0326 0.1736 0.1566
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0063 0.0179 0.0168
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0111 0.0467 0.046
Plasmodium vivax hypothetical protein 0.0111 0.0467 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0111 0.0467 0.027
Echinococcus multilocularis 0.0111 0.0467 0.0455
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0066 0.0202 0.3229
Giardia lamblia Hypothetical protein 0.0111 0.0467 0.027
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0111 0.0467 0.0455
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0577 0.3227 0.3219
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0035 0.0015 0.0007
Entamoeba histolytica protein kinase rad3, putative 0.0326 0.1736 0.1727
Schistosoma mansoni hypothetical protein 0.0111 0.0467 0.0455
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0111 0.0467 0.0534
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.1721 1 1
Echinococcus granulosus Glutaredoxin protein 5 0.0066 0.0198 0.0186
Loa Loa (eye worm) hypothetical protein 0.0111 0.0467 0.0467
Trichomonas vaginalis conserved hypothetical protein 0.0214 0.1079 0.1072
Entamoeba histolytica protein kinase 2, putative 0.0066 0.0202 0.0191
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0111 0.0467 0.046
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0814 0.4628 0.4382
Trichomonas vaginalis PIKK family atypical protein kinase 0.0577 0.3227 0.3222
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0111 0.0467 0.046
Entamoeba histolytica protein kinase, putative 0.01 0.04 0.0389
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.1721 1 1
Echinococcus granulosus nervana 2 0.0066 0.0198 0.0186
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0111 0.0467 0.046
Trypanosoma cruzi Protein kinase B 0.0073 0.0241 0.004
Loa Loa (eye worm) hypothetical protein 0.0214 0.1079 0.1079
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0063 0.0179 0.0168
Entamoeba histolytica hypothetical protein 0.0111 0.0467 0.0455
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0577 0.3227 0.3087
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.1721 1 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0142 0.0647 0.064
Schistosoma mansoni voltage-gated potassium channel 0.0041 0.0049 0.0038
Mycobacterium ulcerans putative regulatory protein 0.0045 0.0076 0.5
Entamoeba histolytica hypothetical protein 0.0111 0.0467 0.0455
Echinococcus multilocularis Phosphatidylinositol 4 kinase type 2 beta 0.0111 0.0467 0.0455

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 820 nM Inhibitory activity against HIV-1 Protease ChEMBL. 8230098
IC50 (binding) = 820 nM Inhibitory activity against HIV-1 Protease ChEMBL. 8230098

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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