Detailed information for compound 1421408

Basic information

Technical information
  • TDR Targets ID: 1421408
  • Name: methyl 5-chloro-3-[[2-(6,7-dimethoxy-3,4-dihy dro-1H-isoquinolin-2-yl)acetyl]amino]-1H-indo le-2-carboxylate
  • MW: 457.907 | Formula: C23H24ClN3O5
  • H donors: 2 H acceptors: 2 LogP: 4.13 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1[nH]c2c(c1NC(=O)CN1CCc3c(C1)cc(c(c3)OC)OC)cc(cc2)Cl
  • InChi: 1S/C23H24ClN3O5/c1-30-18-8-13-6-7-27(11-14(13)9-19(18)31-2)12-20(28)26-21-16-10-15(24)4-5-17(16)25-22(21)23(29)32-3/h4-5,8-10,25H,6-7,11-12H2,1-3H3,(H,26,28)
  • InChiKey: IIRQDZZXQIKGIV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-chloro-3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxoethyl]amino]-1H-indole-2-carboxylic acid methyl ester
  • 5-chloro-3-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]amino]-1H-indole-2-carboxylic acid methyl ester
  • methyl 5-chloro-3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanoylamino]-1H-indole-2-carboxylate
  • STOCK2S-44285
  • MLS000037394
  • SMR000040771

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens APOBEC3A and APOBEC3B deletion hybrid Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Rattus norvegicus Inositol monophosphatase 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania mexicana myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus granulosus inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma japonicum ko:K01092 myo-inositol-1(or 4)-monophosphatase [EC3.1.3.25], putative Get druggable targets OG5_126810 All targets in OG5_126810
Entamoeba histolytica myo-inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania infantum myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni inositol monophosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma congolense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis inositol monophosphatase 1 Get druggable targets OG5_126810 All targets in OG5_126810
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis myo inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) inositol-1 Get druggable targets OG5_126810 All targets in OG5_126810
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans extragenic suppressor protein SuhB Get druggable targets OG5_126810 All targets in OG5_126810
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania donovani myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Leishmania braziliensis myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trichomonas vaginalis inositol monophosphatase, putative Get druggable targets OG5_126810 All targets in OG5_126810
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative Get druggable targets OG5_126810 All targets in OG5_126810
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Neospora caninum hypothetical protein Get druggable targets OG5_126810 All targets in OG5_126810
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Putative 28S ribosomal protein S10, mitochondrial Inositol monophosphatase 1   277 aa 271 aa 46.1 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 258 aa 21.7 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 307 aa 22.5 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase 1 Inositol monophosphatase 1   277 aa 275 aa 22.2 %
Trypanosoma brucei inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 27.3 %
Trichomonas vaginalis myo inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 276 aa 21.4 %
Schistosoma mansoni pap-inositol-14-phosphatase Inositol monophosphatase 1   277 aa 279 aa 22.9 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 263 aa 24.0 %
Trypanosoma congolense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 304 aa 28.9 %
Onchocerca volvulus Putative trans-2-enoyl-CoA reductase 1, mitochondrial Inositol monophosphatase 1   277 aa 278 aa 23.0 %
Schistosoma japonicum ko:K01082 3'(2'), 5'-bisphosphate nucleotidase [EC3.1.3.7], putative Inositol monophosphatase 1   277 aa 275 aa 21.5 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Dictyostelium discoideum 3',5'-bisphosphate nucleotidase Inositol monophosphatase 1   277 aa 230 aa 25.2 %
Entamoeba histolytica 3(2),5-bisphosphate nucleotidase, putative Inositol monophosphatase 1   277 aa 287 aa 22.3 %
Trypanosoma cruzi myo-inositol-1 phosphatase, putative Inositol monophosphatase 1   277 aa 284 aa 30.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 300 aa 22.0 %
Trypanosoma brucei gambiense inositol-1(or 4)-monophosphatase, putative Inositol monophosphatase 1   277 aa 309 aa 27.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Trypanosoma cruzi inositol polyphosphate 1-phosphatase, putative Inositol monophosphatase 1   277 aa 291 aa 23.7 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Brugia malayi Inositol monophosphatase family protein Inositol monophosphatase 1   277 aa 238 aa 21.8 %
Candida albicans one of two closely related genes similar to S. cerevisiae MET22/HAL2 (YOL064C) bisphosphate-3'-nucleotidase, implicated in salt Inositol monophosphatase 1   277 aa 306 aa 22.5 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Onchocerca volvulus Inositol monophosphatase 1   277 aa 238 aa 22.7 %
Trichomonas vaginalis diphosphonucleoside phosphohydrolase, putative Inositol monophosphatase 1   277 aa 263 aa 21.7 %
Loa Loa (eye worm) hypothetical protein Inositol monophosphatase 1   277 aa 298 aa 23.8 %
Trichomonas vaginalis inositol monophosphatase, putative Inositol monophosphatase 1   277 aa 268 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2345 0.2774
Leishmania major hypothetical protein, conserved 0.0051 0.0158 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0158 0.061
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM 0.0043 0.0074 0.0119
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0043 0.0074 0.0516
Brugia malayi Inositol-1 0.0045 0.0091 0.0105
Mycobacterium leprae PROBABLE GLUTAMATE-1-SEMIALDEHYDE 2,1-AMINOMUTASE HEML (GSA) (GLUTAMATE-1-SEMIALDEHYDE AMINOTRANSFERASE) (GSA-AT) 0.0043 0.0074 0.0119
Brugia malayi MH2 domain containing protein 0.0058 0.0232 0.0269
Loa Loa (eye worm) inositol-1 0.0045 0.0091 0.0105
Mycobacterium ulcerans hypothetical protein 0.0303 0.283 1
Mycobacterium tuberculosis Probable ornithine aminotransferase (N-terminus part) RocD1 (ornithine--oxo-acid aminotransferase) 0.0043 0.0074 0.0119
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0707 0.082
Loa Loa (eye worm) hypothetical protein 0.0148 0.1186 0.1375
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0303 0.283 1
Mycobacterium tuberculosis Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) 0.0043 0.0074 0.0119
Brugia malayi hypothetical protein 0.0051 0.0158 0.0183
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0045 0.0091 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0113 0.0813 0.2768
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0158 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0257 0.2345 0.2717
Loa Loa (eye worm) hypothetical protein 0.0172 0.1441 0.167
Echinococcus granulosus Smad4 0.0058 0.0232 0.0274
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0043 0.0074 0.0086
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0045 0.0091 0.0629
Plasmodium falciparum ataxin-2 like protein, putative 0.0051 0.0158 0.061
Loa Loa (eye worm) hypothetical protein 0.0148 0.1186 0.1375
Echinococcus multilocularis tar DNA binding protein 0.0257 0.2345 0.2345
Loa Loa (eye worm) hypothetical protein 0.0365 0.3487 0.4041
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0172 0.1441 1
Onchocerca volvulus 0.0286 0.2651 0.7601
Loa Loa (eye worm) hypothetical protein 0.007 0.0363 0.042
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0158 0.1095
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0172 0.1441 0.1705
Loa Loa (eye worm) Smad1 0.0058 0.0232 0.0269
Onchocerca volvulus 0.0365 0.3487 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0172 0.1441 0.1705
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0172 0.1441 1
Loa Loa (eye worm) RNA binding protein 0.0257 0.2345 0.2717
Onchocerca volvulus Huntingtin homolog 0.0148 0.1186 0.3402
Brugia malayi Probable ClpP-like protease 0.0172 0.1441 0.167
Loa Loa (eye worm) hypothetical protein 0.0103 0.0707 0.082
Echinococcus multilocularis peptidase Clp (S14 family) 0.0113 0.0813 0.0813
Brugia malayi MH1 domain containing protein 0.0058 0.0232 0.0269
Brugia malayi hypothetical protein 0.0148 0.1186 0.1375
Echinococcus granulosus ornithine aminotransferase 0.0043 0.0074 0.0088
Echinococcus multilocularis mothers against decapentaplegic 5 0.0058 0.0232 0.0232
Schistosoma mansoni smad1 5 8 and 0.0058 0.0232 0.0274
Loa Loa (eye worm) MH2 domain-containing protein 0.085 0.863 1
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2345 0.2774
Schistosoma mansoni Smad4 0.0058 0.0232 0.0274
Mycobacterium tuberculosis Probable acetylornithine aminotransferase ArgD 0.0043 0.0074 0.0119
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0158 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0158 0.0183
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0158 1
Brugia malayi RNA binding protein 0.0257 0.2345 0.2717
Plasmodium vivax ornithine aminotransferase, putative 0.0043 0.0074 0.0516
Brugia malayi TAR-binding protein 0.0257 0.2345 0.2717
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0058 0.0232 0.0232
Brugia malayi MH2 domain containing protein 0.0058 0.0232 0.0269
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2651 0.9347
Brugia malayi RNA recognition motif domain containing protein 0.0257 0.2345 0.2717
Echinococcus multilocularis inositol monophosphatase 1 0.0045 0.0091 0.0091
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0172 0.1441 0.4961
Schistosoma mansoni smad1 5 8 and 0.0058 0.0232 0.0274
Brugia malayi MH1 domain containing protein 0.0058 0.0232 0.0269
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0045 0.0091 0.0059
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0172 0.1441 1
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0074 0.0074
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0045 0.0091 0.0119
Schistosoma mansoni hypothetical protein 0.007 0.0363 0.0429
Echinococcus granulosus tar DNA binding protein 0.0257 0.2345 0.2774
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2345 0.2774
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0707 0.082
Loa Loa (eye worm) MH1 domain-containing protein 0.0058 0.0232 0.0269
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0707 0.082
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0172 0.1441 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0172 0.1441 0.1441
Echinococcus multilocularis Smad4 0.0058 0.0232 0.0232
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0059 0.0246 0.1256
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0059 0.0246 0.0735
Loa Loa (eye worm) transcription factor SMAD2 0.085 0.863 1
Schistosoma mansoni smad 0.0058 0.0232 0.0274
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0113 0.0813 0.2768
Echinococcus granulosus smad 0.0058 0.0232 0.0274
Mycobacterium tuberculosis Probable glutamate-1-semialdehyde 2,1-aminomutase HemL (GSA) (glutamate-1-semialdehyde aminotransferase) (GSA-at) 0.0043 0.0074 0.0119
Schistosoma mansoni smad1 5 8 and 0.0058 0.0232 0.0274
Brugia malayi MH2 domain containing protein 0.085 0.863 1
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2345 0.2774
Schistosoma mansoni inositol monophosphatase 0.0045 0.0091 0.0107
Onchocerca volvulus Huntingtin homolog 0.0148 0.1186 0.3402
Brugia malayi hypothetical protein 0.0365 0.3487 0.4041
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.8453 1
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0363 0.042
Schistosoma mansoni inositol monophosphatase 0.0045 0.0091 0.0107
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0058 0.0232 0.0274
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0172 0.1441 1
Mycobacterium leprae Probable Acetylornithine aminotransferase ArgD 0.0043 0.0074 0.0119
Toxoplasma gondii hypothetical protein 0.0059 0.0246 0.1707
Mycobacterium tuberculosis Probable aminotransferase 0.0303 0.283 1
Echinococcus multilocularis Aminotransferase class III 0.0043 0.0074 0.0074
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0172 0.1441 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0172 0.1441 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0172 0.1441 0.5021
Echinococcus multilocularis ornithine aminotransferase 0.0043 0.0074 0.0074
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0158 0.1095
Echinococcus granulosus Aminotransferase class III 0.0043 0.0074 0.0088
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0059 0.0246 0.1707
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0172 0.1441 0.4961
Brugia malayi Smad1 0.0058 0.0232 0.0269
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0172 0.1441 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0043 0.0074 0.0088
Schistosoma mansoni tar DNA-binding protein 0.0257 0.2345 0.2774
Loa Loa (eye worm) TAR-binding protein 0.0257 0.2345 0.2717
Echinococcus granulosus inositol monophosphatase 1 0.0045 0.0091 0.0107
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2282 0.2645
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0113 0.0813 0.2768
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0303 0.283 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0058 0.0232 0.0269
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0303 0.283 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0058 0.0232 0.0274
Echinococcus granulosus mothers against decapentaplegic 5 0.0058 0.0232 0.0274
Echinococcus multilocularis smad 0.0058 0.0232 0.0232
Echinococcus granulosus peptidase Clp S14 family 0.0113 0.0813 0.0962
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.8453 0.8453
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0303 0.283 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2282 0.2645
Echinococcus granulosus microtubule associated protein 2 0.0833 0.8453 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
IC50 (functional) = 3.18 uM PUBCHEM_BIOASSAY: Dose Response confirmation of small molecule APOBEC3A DNA Deaminase Inhibitors via a fluorescence-based single-stranded DNA deaminase assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] ChEMBL. No reference
IC50 (functional) = 7.77 uM PUBCHEM_BIOASSAY: Dose Response confirmation of APOBEC3A DNA Deaminase Inhibitors via a A3G counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493011, AID493024] ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 2.2387 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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