Detailed information for compound 1429525

Basic information

Technical information
  • TDR Targets ID: 1429525
  • Name: 1-(4-benzylpiperazin-1-yl)-2-[(2,5-diethoxy-4 -morpholin-4-ylphenyl)amino]ethanone hydrochl oride
  • MW: 519.076 | Formula: C27H39ClN4O4
  • H donors: 1 H acceptors: 1 LogP: 3.97 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1cc(N2CCOCC2)c(cc1NCC(=O)N1CCN(CC1)Cc1ccccc1)OCC.Cl
  • InChi: 1S/C27H38N4O4.ClH/c1-3-34-25-19-24(30-14-16-33-17-15-30)26(35-4-2)18-23(25)28-20-27(32)31-12-10-29(11-13-31)21-22-8-6-5-7-9-22;/h5-9,18-19,28H,3-4,10-17,20-21H2,1-2H3;1H
  • InChiKey: PCKDFMGSXYFRRW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(4-benzylpiperazin-1-yl)-2-[(2,5-diethoxy-4-morpholino-phenyl)amino]ethanone hydrochloride
  • 1-(4-benzyl-1-piperazinyl)-2-[(2,5-diethoxy-4-morpholinophenyl)amino]ethanone hydrochloride
  • 2-[(2,5-diethoxy-4-morpholin-4-yl-phenyl)amino]-1-[4-(phenylmethyl)piperazin-1-yl]ethanone hydrochloride
  • T0508-8255
  • MLS001011267
  • SMR000353261

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens chromobox homolog 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni chromobox protein Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Onchocerca volvulus Get druggable targets OG5_129545 All targets in OG5_129545
Theileria parva hypothetical protein Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis chromobox protein, putative Get druggable targets OG5_129545 All targets in OG5_129545
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Onchocerca volvulus Heterochromatin protein 1 homolog Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Chromobox protein homolog 5, putative Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi Heterochromatin protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis chromobox protein 1 Get druggable targets OG5_129545 All targets in OG5_129545
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.01 0.078 0.3049
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0105 0.0122
Schistosoma mansoni microtubule-associated protein tau 0.068 0.6863 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.011 0.0429
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0207 0.0271
Loa Loa (eye worm) hypothetical protein 0.0036 0.0118 0.0463
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.0381 1
Loa Loa (eye worm) acetyltransferase 0.015 0.1306 0.5106
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0118 0.0463
Brugia malayi jmjC domain containing protein 0.0115 0.0944 0.3693
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0627 0.6309 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.036 0.3507 0.5559
Schistosoma mansoni hypothetical protein 0.0032 0.0066 0.0066
Toxoplasma gondii ABC1 family protein 0.0036 0.0118 0.0337
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0118 0.0142
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.036 0.3507 0.548
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0381 0.0526
Entamoeba histolytica fatty acid elongase, putative 0.0081 0.059 0.1335
Schistosoma mansoni jumonji/arid domain-containing protein 0.0045 0.0207 0.0271
Schistosoma mansoni chromobox protein 0.0084 0.0618 0.0872
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.1543 0.2337
Loa Loa (eye worm) beta-lactamase 0.0036 0.0118 0.0463
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0046 0.0219 0.0347
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0036 0.0118 0.0047
Loa Loa (eye worm) hypothetical protein 0.0055 0.0313 0.1225
Trichomonas vaginalis hypothetical protein 0.036 0.3507 1
Mycobacterium tuberculosis Probable hydrolase 0.0036 0.0118 0.0047
Echinococcus granulosus histone acetyltransferase KAT2B 0.0046 0.0219 0.0288
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0105 0.0299
Loa Loa (eye worm) hypothetical protein 0.0032 0.0066 0.0258
Echinococcus granulosus histone acetyltransferase KAT2B 0.0143 0.1233 0.1769
Brugia malayi Bromodomain containing protein 0.0042 0.0173 0.0675
Mycobacterium ulcerans hypothetical protein 0.0048 0.0236 0.0204
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.1543 0.2312
Loa Loa (eye worm) hypothetical protein 0.0036 0.011 0.0429
Loa Loa (eye worm) hypothetical protein 0.0036 0.011 0.0429
Brugia malayi beta-lactamase 0.0036 0.0118 0.0463
Echinococcus multilocularis GPCR, family 2 0.0032 0.0066 0.0045
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.3435 1
Schistosoma mansoni cellular tumor antigen P53 0.01 0.078 0.1109
Schistosoma mansoni glutaminase 0.0269 0.2557 0.3706
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0118 0.0014
Echinococcus multilocularis chromobox protein 1 0.0084 0.0618 0.0598
Mycobacterium tuberculosis Probable lipase LipD 0.0036 0.0118 0.0047
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0627 0.6309 1
Echinococcus multilocularis chromobox protein 1 0.0084 0.0618 0.0598
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0076 0.0529 0.0742
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0236 0.0924
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0249 0.0229
Loa Loa (eye worm) hypothetical protein 0.0047 0.023 0.09
Loa Loa (eye worm) hypothetical protein 0.0036 0.011 0.0429
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0627 0.6309 1
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.0151 0.0138
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.1543 0.4204
Echinococcus multilocularis tumor protein p63 0.068 0.6868 0.6861
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0627 0.6309 1
Schistosoma mansoni hypothetical protein 0.0035 0.0105 0.0122
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0381 0.0438
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0066 0.0066
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.0498 0.1947
Entamoeba histolytica fatty acid elongase, putative 0.0081 0.059 0.1335
Loa Loa (eye worm) hypothetical protein 0.006 0.0368 0.1441
Echinococcus granulosus chromobox protein 1 0.0084 0.0618 0.0871
Brugia malayi PHD-finger family protein 0.0034 0.0089 0.0347
Echinococcus multilocularis geminin 0.0205 0.1881 0.1863
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0381 0.0438
Loa Loa (eye worm) hypothetical protein 0.0085 0.0631 0.2467
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0066 0.0258
Schistosoma mansoni hypothetical protein 0.0205 0.1881 0.2718
Mycobacterium tuberculosis Probable lipase LipE 0.0036 0.0118 0.0047
Mycobacterium tuberculosis Conserved protein 0.0036 0.0118 0.0047
Trichomonas vaginalis bromodomain-containing protein, putative 0.0046 0.0219 0.0388
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0627 0.6309 1
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.0381 0.0526
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Echinococcus granulosus peregrin 0.0042 0.0173 0.0221
Loa Loa (eye worm) hypothetical protein 0.0048 0.0236 0.0924
Echinococcus multilocularis peregrin 0.0042 0.0173 0.0152
Loa Loa (eye worm) hypothetical protein 0.0036 0.011 0.0429
Brugia malayi acetyltransferase, GNAT family protein 0.015 0.1306 0.5106
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0236 0.0204
Brugia malayi beta-lactamase family protein 0.0036 0.0118 0.0463
Brugia malayi Bromodomain containing protein 0.0094 0.0723 0.2827
Mycobacterium ulcerans lipase LipD 0.0036 0.0118 0.0014
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.0449 0.1757
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0236 0.0924
Onchocerca volvulus 0.0036 0.0118 0.02
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0051 0.0268 0.2413
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0118 0.0463
Loa Loa (eye worm) hypothetical protein 0.0046 0.0221 0.0866
Brugia malayi jmjC domain containing protein 0.0045 0.0207 0.0808
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0105 0.041
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0268 0.0532
Entamoeba histolytica fatty acid elongase, putative 0.0081 0.059 0.1335
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0191 0.017
Trichomonas vaginalis chromobox protein, putative 0.0051 0.0268 0.0532
Loa Loa (eye worm) hypothetical protein 0.0068 0.0449 0.1757
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.0944 0.0925
Loa Loa (eye worm) hypothetical protein 0.0036 0.0118 0.0463
Leishmania major hypothetical protein, conserved 0.0036 0.0118 0.3106
Loa Loa (eye worm) hypothetical protein 0.01 0.078 0.3049
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0233 0.218 0.3361
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0048 0.0236 0.0236
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0046 0.0219 0.0623
Entamoeba histolytica fatty acid elongase, putative 0.0081 0.059 0.1335
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0062 0.0381 0.0469
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0105 0.0084
Brugia malayi glutaminase DH11.1 0.0269 0.2557 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.036 0.3507 0.5559
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0182 0.0162
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0036 0.0118 0.0047
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0046 0.0219 0.0388
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0118 0.0095
Schistosoma mansoni hypothetical protein 0.0068 0.0449 0.0626
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0105 0.0166
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0627 0.6309 1
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0618 0.1555
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.0944 0.1349
Trichomonas vaginalis esterase, putative 0.0036 0.0118 0.0095
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.015 0.1306 0.1877
Loa Loa (eye worm) hypothetical protein 0.0035 0.0105 0.041
Schistosoma mansoni hypothetical protein 0.0032 0.0066 0.0066
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Loa Loa (eye worm) hypothetical protein 0.0037 0.0123 0.0482
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Loa Loa (eye worm) hypothetical protein 0.0036 0.0118 0.0463
Loa Loa (eye worm) hypothetical protein 0.0036 0.0118 0.0463
Loa Loa (eye worm) heterochromatin protein 1 0.0084 0.0618 0.2415
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0066 0.0258
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0118 1
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0249 0.0333
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0627 0.6309 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Loa Loa (eye worm) hypothetical protein 0.0036 0.0118 0.0463
Brugia malayi beta-lactamase family protein 0.0036 0.0118 0.0463
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0191 0.0248
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0036 0.0118 0.0142
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3435 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0236 0.0924
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.0381 0.0438
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.0381 0.1086
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0118 0.0188
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0236 0.0236
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.078 0.3049
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0076 0.0529 0.0509
Schistosoma mansoni bromodomain containing protein 0.008 0.0575 0.0809
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.078 0.3049
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.3435 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0045 0.0207 0.0808
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0236 0.0348
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0236 0.0348
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0236 0.62
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0627 0.6309 1
Echinococcus granulosus geminin 0.0205 0.1881 0.2716
Onchocerca volvulus 0.0048 0.0236 0.1947
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0118 0.0095
Onchocerca volvulus 0.0036 0.0118 0.02
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.036 0.3507 1
Mycobacterium ulcerans glutaminase 0.0269 0.2557 0.3948
Echinococcus granulosus microtubule associated protein 2 0.068 0.6863 0.9994
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0066 0.0045
Loa Loa (eye worm) hypothetical protein 0.0036 0.0118 0.0463
Brugia malayi PHD-finger family protein 0.0035 0.0105 0.041
Loa Loa (eye worm) hypothetical protein 0.0048 0.0236 0.0924
Entamoeba histolytica fatty acid elongase, putative 0.0081 0.059 0.1335
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0105 0.0122
Onchocerca volvulus 0.01 0.078 1
Brugia malayi Bromodomain containing protein 0.005 0.0258 0.101
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.0381 0.0526
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0118 0.0014
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0151 0.0239
Echinococcus granulosus chromobox protein 1 0.0084 0.0618 0.0871
Plasmodium falciparum acyl-CoA synthetase 0.0036 0.011 0.0174
Echinococcus granulosus tumor protein p63 0.068 0.6868 1
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0118 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0236 0.62
Schistosoma mansoni chromobox protein 0.0084 0.0618 0.0872
Mycobacterium tuberculosis Conserved protein 0.0036 0.0118 0.0047
Schistosoma mansoni hypothetical protein 0.0205 0.1881 0.2718
Onchocerca volvulus 0.0036 0.0118 0.02
Mycobacterium ulcerans hypothetical protein 0.0036 0.0118 0.0014
Mycobacterium ulcerans beta-lactamase 0.0036 0.0118 0.0014
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0036 0.011 0.0033
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.036 0.3507 1
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0236 0.0924
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0118 1
Loa Loa (eye worm) glutaminase 0.0269 0.2557 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.0381 0.0361
Brugia malayi Heterochromatin protein 1 0.0084 0.0618 0.2415
Plasmodium falciparum phd finger protein, putative 0.0035 0.0105 0.0166
Echinococcus granulosus GPCR family 2 0.0032 0.0066 0.0066
Mycobacterium tuberculosis Probable esterase LipL 0.0036 0.0118 0.0047
Loa Loa (eye worm) hypothetical protein 0.0053 0.0289 0.1131
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.3435 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0036 0.0118 0.0097
Brugia malayi chromobox protein homolog 3 0.0047 0.023 0.09
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.023 0.0422
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.023 0.1857
Schistosoma mansoni jumonji domain containing protein 0.0092 0.0696 0.0986
Trichomonas vaginalis penicillin-binding protein, putative 0.0036 0.0118 0.0095
Trichomonas vaginalis chromobox protein, putative 0.0084 0.0618 0.1555
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.01 0.078 0.3049
Leishmania major 4-coumarate:coa ligase-like protein 0.0048 0.0236 0.62
Schistosoma mansoni hypothetical protein 0.0032 0.0066 0.0066
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0118 0.0095
Echinococcus granulosus lysine specific demethylase 5A 0.0045 0.0207 0.0271
Plasmodium vivax acyl-CoA synthetase, putative 0.0036 0.011 0.0174
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0048 0.0236 0.0204
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0105 0.0299
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0066 0.0045
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0236 0.026
Schistosoma mansoni hypothetical protein 0.0032 0.0066 0.0066
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0048 0.0236 0.0204
Mycobacterium tuberculosis Conserved protein 0.0036 0.0118 0.0047
Loa Loa (eye worm) glutaminase 2 0.0269 0.2557 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0236 0.0204
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.3435 0.979
Onchocerca volvulus 0.0037 0.0123 0.0274
Trichomonas vaginalis D-aminoacylase, putative 0.0036 0.0118 0.0095
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.036 0.3507 0.548
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0236 0.0204
Echinococcus multilocularis microtubule associated protein 2 0.068 0.6863 0.6857
Entamoeba histolytica acyl-coA synthetase, putative 0.0048 0.0236 0.026
Echinococcus granulosus beta LACTamase domain containing family member 0.0036 0.0118 0.0142
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.036 0.3507 0.5495
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0066 0.0066
Trichomonas vaginalis glutaminase, putative 0.0269 0.2557 0.7223
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0036 0.0118 0.0047
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0066 0.0258
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.015 0.1306 0.1287
Entamoeba histolytica acyl-CoA synthetase, putative 0.0048 0.0236 0.026
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0236 0.0204
Trichomonas vaginalis conserved hypothetical protein 0.0047 0.023 0.0422
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0046 0.0219 0.0623
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0048 0.0236 0.0204

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 64.21 uM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7943 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) 0.92 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 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 (functional) = 5 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.1961 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] ChEMBL. No reference
Potency (functional) 29.081 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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