Detailed information for compound 1392197

Basic information

Technical information
  • TDR Targets ID: 1392197
  • Name: 2-(1,3-benzodioxol-5-yl-methylsulfonylamino)- N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl ]ethyl]acetamide
  • MW: 474.954 | Formula: C19H20ClFN2O5S2
  • H donors: 1 H acceptors: 3 LogP: 3.1 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN(S(=O)(=O)C)c1ccc2c(c1)OCO2)NCCSCc1c(F)cccc1Cl
  • InChi: 1S/C19H20ClFN2O5S2/c1-30(25,26)23(13-5-6-17-18(9-13)28-12-27-17)10-19(24)22-7-8-29-11-14-15(20)3-2-4-16(14)21/h2-6,9H,7-8,10-12H2,1H3,(H,22,24)
  • InChiKey: ILKVZLUMDKCKBS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(1,3-benzodioxol-5-yl-methylsulfonyl-amino)-N-[2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]ethyl]acetamide
  • 2-(1,3-benzodioxol-5-yl-methylsulfonylamino)-N-[2-[(2-chloro-6-fluorophenyl)methylthio]ethyl]acetamide
  • 2-(1,3-benzodioxol-5-yl-mesyl-amino)-N-[2-[(2-chloro-6-fluoro-benzyl)thio]ethyl]acetamide
  • 2-(1,3-benzodioxol-5-yl-methylsulfonyl-amino)-N-[2-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]ethyl]ethanamide
  • N~2~-1,3-benzodioxol-5-yl-N~1~-{2-[(2-chloro-6-fluorobenzyl)thio]ethyl}-N~2~-(methylsulfonyl)glycinamide
  • SMR000081820
  • MLS000911150
  • ZINC02879809
  • MLS000052429

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens calcium channel, voltage-dependent, T type, alpha 1H subunit Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog Get druggable targets OG5_129328 All targets in OG5_129328
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_129328 All targets in OG5_129328
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0026 0.0075 0.0174
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0261 0.0608
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0043 0.0255 0.1557
Loa Loa (eye worm) hypothetical protein 0.007 0.0537 0.1251
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0043 0.0255 0.0816
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Brugia malayi beta-lactamase family protein 0.0043 0.0261 0.0608
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0261 0.1593
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0102 0.0867 0.3423
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0383 0.0894
Loa Loa (eye worm) hypothetical protein 0.0071 0.0546 0.1273
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0608
Echinococcus multilocularis calpain 0.0043 0.0255 0.0255
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.2825
Trypanosoma cruzi hypothetical protein, conserved 0.0026 0.0075 0.0239
Toxoplasma gondii kringle domain-containing protein 0.0026 0.0075 0.0829
Loa Loa (eye worm) calpain family protein 1 0.0114 0.0993 0.2314
Onchocerca volvulus 0.0071 0.0546 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0319 0.3126 0.7288
Loa Loa (eye worm) beta-lactamase 0.0043 0.0261 0.0608
Echinococcus multilocularis Furin 1 0.0102 0.0867 0.0867
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0105 0.0903 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0261 0.0835
Mycobacterium ulcerans hypothetical protein 0.0043 0.0261 0.4566
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0383 0.0894
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0261 0.0608
Plasmodium vivax calpain, putative 0.0043 0.0255 0.9778
Echinococcus granulosus cathepsin b 0.0319 0.3126 0.7288
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0383 0.0383
Plasmodium falciparum thioredoxin reductase 0.0028 0.0105 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0261 0.1031
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0261 0.0967
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0261 0.1031
Plasmodium vivax thioredoxin reductase, putative 0.0028 0.0105 0.4024
Mycobacterium leprae Probable lipase LipE 0.0043 0.0261 1
Echinococcus multilocularis cathepsin b 0.0319 0.3126 0.3126
Loa Loa (eye worm) hypothetical protein 0.0047 0.0298 0.0695
Giardia lamblia Cathepsin B precursor 0.0105 0.0903 0.2857
Echinococcus multilocularis thioredoxin glutathione reductase 0.0028 0.0105 0.0105
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0572 0.2118
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0261 0.0608
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0043 0.0255 0.0816
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0083 0.0675 0.2667
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0114 0.0993 0.2314
Schistosoma mansoni hypothetical protein 0.0083 0.0675 0.1574
Brugia malayi celfurPC protein 0.0347 0.3423 0.7979
Onchocerca volvulus 0.0026 0.0075 0.1371
Giardia lamblia Cathepsin B precursor 0.0105 0.0903 0.2857
Trypanosoma brucei antigen, putative 0.0043 0.0255 0.1557
Echinococcus multilocularis neuroendocrine convertase 2 0.0271 0.2624 0.2624
Trichomonas vaginalis hypothetical protein 0.0083 0.0675 0.2667
Brugia malayi endoprotease bli-4 precursor 0.0431 0.429 1
Echinococcus multilocularis calpain family protein 1, d 0.0084 0.068 0.068
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0572 0.1333
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0119 0.1046 0.2439
Loa Loa (eye worm) hypothetical protein 0.0084 0.068 0.1586
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0261 0.0608
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0383 0.0894
Plasmodium falciparum glutathione reductase 0.0028 0.0105 1
Schistosoma mansoni calpain-7 (C02 family) 0.0043 0.0255 0.0595
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0083 0.0675 0.2667
Loa Loa (eye worm) hypothetical protein 0.0101 0.0858 0.2001
Loa Loa (eye worm) calpain family protein 1 0.0084 0.068 0.1586
Mycobacterium ulcerans lipase LipD 0.0043 0.0261 0.4566
Giardia lamblia High cysteine membrane protein Group 2 0.016 0.1474 1
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0105 0.0903 0.3568
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0319 0.3126 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0102 0.0867 0.3423
Onchocerca volvulus 0.0043 0.0252 0.4607
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0261 0.0967
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0261 0.0967
Brugia malayi Voltage-gated calcium channel, T-type, alpha subunit. C. elegans cca-1 ortholog 0.0214 0.2038 0.475
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0572 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0572 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0043 0.0255 0.0816
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0261 0.0608
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.2825
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.1557
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0319 0.3126 0.7288
Trypanosoma brucei RNA helicase, putative 0.0176 0.1639 1
Brugia malayi calpain family protein 1 0.0114 0.0993 0.2314
Trypanosoma brucei cysteine peptidase C (CPC) 0.0105 0.0903 0.5512
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0261 0.0967
Loa Loa (eye worm) proprotein convertase 2 0.0102 0.0867 0.2021
Loa Loa (eye worm) thioredoxin reductase 0.0028 0.0105 0.0245
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0572 0.1333
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0102 0.0867 0.3423
Mycobacterium tuberculosis Conserved protein 0.0043 0.0261 0.0967
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0261 0.4566
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Mycobacterium tuberculosis Conserved protein 0.0043 0.0261 0.0967
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0083 0.0675 0.2667
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0383 0.0894
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0102 0.0867 0.3423
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0261 0.4566
Echinococcus multilocularis cathepsin b 0.0319 0.3126 0.3126
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0261 1
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0431 0.429 1
Schistosoma mansoni hypothetical protein 0.0176 0.1639 0.382
Brugia malayi Thioredoxin reductase 0.0028 0.0105 0.0245
Toxoplasma gondii subtilisin SUB12 0.0035 0.0172 0.1907
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0119 0.1046 0.2439
Loa Loa (eye worm) cathepsin B 0.0105 0.0903 0.2106
Loa Loa (eye worm) TK/ROR protein kinase 0.0026 0.0075 0.0174
Trypanosoma brucei trypanothione reductase 0.0028 0.0105 0.0641
Schistosoma mansoni calpain C (C02 family) 0.0043 0.0255 0.0595
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Loa Loa (eye worm) glutathione reductase 0.0028 0.0105 0.0245
Loa Loa (eye worm) hypothetical protein 0.0431 0.429 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0261 0.1031
Brugia malayi beta-lactamase 0.0043 0.0261 0.0608
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0047 0.0298 0.0695
Schistosoma mansoni furin-1 (S08 family) 0.0187 0.1758 0.4097
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0572 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0028 0.0105 0.0245
Echinococcus multilocularis calpain 5 0.0043 0.0255 0.0255
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0043 0.0255 0.0816
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0608
Loa Loa (eye worm) hypothetical protein 0.0214 0.2038 0.475
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0119 0.1046 0.1046
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0261 1
Loa Loa (eye worm) hypothetical protein 0.0319 0.3126 0.7288
Brugia malayi calpain family protein 1 0.0114 0.0993 0.2314
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0261 0.0967
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Toxoplasma gondii thioredoxin reductase 0.0028 0.0105 0.1163
Schistosoma mansoni tyrosine kinase 0.0101 0.0863 0.2012
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0039 0.0216 0.0503
Echinococcus multilocularis allatostatin A receptor 0.007 0.0537 0.0537
Brugia malayi proprotein convertase 2 0.0271 0.2624 0.6118
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0383 0.0383
Echinococcus granulosus tissue type plasminogen activator 0.0026 0.0075 0.0174
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.0816
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0039 0.0216 0.0216
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0262 0.2532 0.2532
Schistosoma mansoni peptide (allatostatin)-like receptor 0.007 0.0537 0.1251
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0608
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0043 0.0255 0.0816
Echinococcus granulosus calpain 5 0.0043 0.0255 0.0595
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0102 0.0867 0.3423
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.0816
Loa Loa (eye worm) calpain 5 0.003 0.0121 0.0282
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2699 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0572 0.1333
Trypanosoma brucei calpain-like protein, putative 0.0043 0.0255 0.1557
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0102 0.0867 0.3423
Echinococcus multilocularis tissue type plasminogen activator 0.0026 0.0075 0.0075
Plasmodium vivax glutathione reductase, putative 0.0028 0.0105 0.4024
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0383 0.0894
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.2825
Onchocerca volvulus 0.0043 0.0261 0.478
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0261 0.0835
Loa Loa (eye worm) hypothetical protein 0.0169 0.1566 0.3651
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0383 0.0894
Echinococcus granulosus allatostatin A receptor 0.007 0.0537 0.1251
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0262 0.2532 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0608
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0105 0.0903 0.289
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0028 0.0105 0.0389
Echinococcus multilocularis 0.0347 0.3423 0.3423
Entamoeba histolytica calpain large subunit domain III containing protein 0.003 0.0121 0.5
Echinococcus granulosus furin 0.0431 0.429 1
Trypanosoma cruzi trypanothione reductase, putative 0.0028 0.0105 0.0336
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0105 0.0903 0.2106
Loa Loa (eye worm) endoprotease bli-4 0.0431 0.429 1
Trypanosoma brucei calpain-like protein, putative 0.0043 0.0255 0.1557
Brugia malayi glutathione reductase 0.0028 0.0105 0.0245
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.0816
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0608
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0043 0.0255 0.0816
Echinococcus granulosus cathepsin b 0.0319 0.3126 0.7288
Brugia malayi beta-lactamase family protein 0.0043 0.0261 0.0608
Trichomonas vaginalis esterase, putative 0.0043 0.0261 0.1031
Leishmania major hypothetical protein, conserved 0.0043 0.0261 0.2889
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0119 0.1046 0.2439
Echinococcus granulosus neuroendocrine convertase 2 0.0271 0.2624 0.6118
Onchocerca volvulus 0.007 0.0537 0.9827
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0261 0.0967
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0043 0.0255 0.0816
Echinococcus multilocularis hypothetical protein 0.0043 0.0255 0.0255
Trypanosoma brucei kinesin, putative 0.003 0.0121 0.0738
Echinococcus multilocularis epidermal growth factor receptor 0.0101 0.0863 0.0863
Loa Loa (eye worm) calpain 0.0043 0.0255 0.0595
Brugia malayi calpain 5 0.003 0.0121 0.0282
Brugia malayi calpain 7 0.0043 0.0255 0.0595
Echinococcus granulosus calpain A 0.0043 0.0255 0.0595
Schistosoma mansoni calpain-7 (C02 family) 0.0043 0.0255 0.0595
Leishmania major trypanothione reductase 0.0028 0.0105 0.1163
Leishmania major kinesin, putative 0.003 0.0121 0.1338
Loa Loa (eye worm) hypothetical protein 0.0026 0.0075 0.0174
Echinococcus granulosus calpain A 0.0119 0.1046 0.2439
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0261 0.0261
Toxoplasma gondii ABC1 family protein 0.0043 0.0261 0.2889
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Trypanosoma brucei calpain-like protein, putative 0.0043 0.0255 0.1557
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0572 0.6328
Schistosoma mansoni calpain (C02 family) 0.0043 0.0255 0.0595
Echinococcus granulosus calpain 0.0043 0.0255 0.0595
Loa Loa (eye worm) hypothetical protein 0.0114 0.0993 0.2314
Trichomonas vaginalis conserved hypothetical protein 0.0208 0.1977 0.7807
Echinococcus multilocularis calpain 7 (C02 family) 0.0043 0.0255 0.0255
Giardia lamblia Cathepsin B precursor 0.0105 0.0903 0.2857
Onchocerca volvulus 0.0043 0.0261 0.478
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0572 0.6328
Toxoplasma gondii cathepsin B 0.0105 0.0903 1
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0319 0.3126 0.7288
Brugia malayi cathepsin B-like cysteine proteinase 0.0319 0.3126 0.7288
Echinococcus granulosus Furin 1 0.0102 0.0867 0.2021
Plasmodium falciparum cysteine repeat modular protein 1 0.0026 0.0075 0.7127
Trypanosoma cruzi kinesin, putative 0.003 0.0121 0.0387
Onchocerca volvulus 0.0043 0.0261 0.478
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0572 0.0572
Loa Loa (eye worm) hypothetical protein 0.0043 0.0261 0.0608
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0102 0.0867 0.2021
Echinococcus granulosus calpain 7 C02 family 0.0043 0.0255 0.0595
Brugia malayi neuroendocrine convertase 1 precursor 0.0271 0.2624 0.6118
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0261 0.0967
Trypanosoma cruzi kinesin, putative 0.003 0.0121 0.0387
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0261 0.1031
Echinococcus granulosus epidermal growth factor receptor 0.0101 0.0863 0.2012
Brugia malayi Furin-like cysteine rich region family protein 0.0101 0.0863 0.2012
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0262 0.2532 0.5903
Echinococcus multilocularis calpain A 0.0119 0.1046 0.1046
Mycobacterium ulcerans beta-lactamase 0.0043 0.0261 0.4566
Brugia malayi Kringle domain containing protein 0.0026 0.0075 0.0174
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0262 0.2532 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0101 0.0863 0.2012
Leishmania major hypothetical protein, conserved 0.0026 0.0075 0.0829
Entamoeba histolytica protein kinase, putative 0.003 0.0121 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0383 0.0894
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0261 0.1031
Mycobacterium tuberculosis Conserved protein 0.0043 0.0261 0.0967
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0319 0.3126 0.7288
Brugia malayi Protein kinase domain containing protein 0.0026 0.0075 0.0174
Trypanosoma brucei calpain-like protein, putative 0.0043 0.0255 0.1557
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0026 0.0075 0.2868
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.0675 0.2667
Schistosoma mansoni Mername-AA248 (C02 family) 0.0043 0.0255 0.0595

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 0 uM PUBCHEM_BIOASSAY: Inhibitors of T-Type Calcium Channel. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID449739, AID463087, AID493021, AID493022, AID493023, AID493041, AID504579, AID504584, AID504619, AID504628] ChEMBL. No reference
Potency (functional) = 2.5119 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 18.3564 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) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) 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) 56.2341 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

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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