Detailed information for compound 1212258

Basic information

Technical information
  • TDR Targets ID: 1212258
  • Name: 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(pr opanoylamino)thiophene-3-carboxamide
  • MW: 346.401 | Formula: C17H18N2O4S
  • H donors: 2 H acceptors: 2 LogP: 3.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)Nc1sc(c(c1C(=O)N)C)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C17H18N2O4S/c1-3-14(20)19-17-15(16(18)21)9(2)13(24-17)7-10-4-5-11-12(6-10)23-8-22-11/h4-6H,3,7-8H2,1-2H3,(H2,18,21)(H,19,20)
  • InChiKey: VDZHXURKRJCSRB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-(1-oxopropylamino)-3-thiophenecarboxamide
  • 5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-propionamido-thiophene-3-carboxamide
  • Oprea1_679740
  • MLS000419125
  • SMR000319809
  • ZINC04087354

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.0022 0.0171
Leishmania major long-chain-fatty-acid-CoA ligase, putative 0.0048 0.0041 0.0609
Plasmodium vivax vivapain-3 0.0026 0.0012 0.0885
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0056 0.0308
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0032 0.0173
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.011 0.0121 0.0661
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Onchocerca volvulus 0.0051 0.0044 0.0374
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtE 0.0048 0.0041 0.0033
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0165 0.0192 0.619
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0041 0.0225
Trypanosoma cruzi major cysteine proteinase, putative 0.0153 0.0177 0.7656
Brugia malayi Probable ClpP-like protease 0.0078 0.0079 0.0432
Onchocerca volvulus 0.011 0.0121 0.1674
Echinococcus granulosus Niemann Pick C1 protein 0.0144 0.0164 0.0162
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0044 0.0041
Leishmania major cathepsin L-like protease 0.0195 0.0231 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0048 0.0041 0.0048
Leishmania major cysteine peptidase A (CPA) 0.0051 0.0044 0.0776
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0048 0.0041 0.0048
Loa Loa (eye worm) hypothetical protein 0.011 0.0121 0.0661
Leishmania major 4-coumarate:coa ligase-like protein 0.0165 0.0192 0.8104
Leishmania major 4-coumarate:coa ligase-like protein 0.0165 0.0192 0.8104
Echinococcus granulosus sterol regulatory element binding protein 0.0043 0.0034 0.0031
Echinococcus multilocularis cathepsin L 0.0026 0.0012 0.0009
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0051 0.0044 0.2552
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.011 0.0121 0.0121
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Schistosoma mansoni cellular tumor antigen P53 0.0249 0.0301 0.0301
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0048 0.0041 0.2614
Loa Loa (eye worm) hypothetical protein 0.1422 0.1826 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0051 0.0044 0.2552
Loa Loa (eye worm) hypothetical protein 0.011 0.0121 0.0661
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.029 0.0355 0.1944
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0165 0.0192 0.0457
Onchocerca volvulus 0.0051 0.0044 0.0374
Mycobacterium ulcerans esterase/lipase LipP 0.011 0.0121 0.0249
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0048 0.0041 0.0048
Mycobacterium ulcerans acyl-CoA synthetase 0.0165 0.0192 0.0443
Loa Loa (eye worm) hypothetical protein 0.0123 0.0138 0.0757
Echinococcus multilocularis geminin 0.0205 0.0244 0.0241
Loa Loa (eye worm) hypothetical protein 0.0019 0.0003 0.0015
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0041 0.0048
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.011 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.011 0.0121 0.0661
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0048 0.0041 0.0048
Schistosoma mansoni cathepsin F (C01 family) 0.0051 0.0044 0.0044
Onchocerca volvulus 0.0061 0.0058 0.0599
Leishmania major cathepsin L-like protease 0.0051 0.0044 0.0776
Brugia malayi Cathepsin L-like precursor 0.0051 0.0044 0.0243
Trypanosoma brucei long-chain-fatty-acid-CoA ligase, putative 0.0048 0.0041 0.1317
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Loa Loa (eye worm) hypothetical protein 0.01 0.0108 0.0594
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0117 0.013 0.0287
Trypanosoma cruzi cysteine proteinase, putative 0.0026 0.0012 0.053
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.0079 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0165 0.0192 0.0457
Mycobacterium ulcerans phenyloxazoline synthase MbtB 0.0048 0.0041 0.0033
Brugia malayi Papain family cysteine protease containing protein 0.0051 0.0044 0.0243
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0058 0.0058
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0048 0.0041 0.0033
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0102 0.0111 0.0111
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0061 0.0058 0.0055
Loa Loa (eye worm) fibroinase 0.0051 0.0044 0.0243
Onchocerca volvulus 0.0051 0.0044 0.0374
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0029 0.1245
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Mycobacterium leprae POSSIBLE FATTY-ACID-CoA LIGASE FADD10 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0048 0.0041 0.0076
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Echinococcus multilocularis survival motor neuron protein 1 0.1422 0.1826 0.1823
Onchocerca volvulus 0.0048 0.0041 0.0316
Echinococcus multilocularis beta LACTamase domain containing family member 0.011 0.0121 0.0118
Entamoeba histolytica hypothetical protein 0.025 0.0303 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0029 0.0276
Brugia malayi Niemann-Pick C1 protein precursor 0.01 0.0108 0.0594
Echinococcus granulosus Niemann Pick C1 protein 0.01 0.0108 0.0106
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.0012 0.0067
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0056 0.0308
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0079 0.613
Trichomonas vaginalis antibiotic synthetase, putative 0.0048 0.0041 0.0482
Trypanosoma cruzi cysteine protease, putative 0.0026 0.0012 0.053
Entamoeba histolytica cysteine proteinase, putative 0.0051 0.0044 0.1104
Toxoplasma gondii ABC1 family protein 0.011 0.0121 1
Trypanosoma cruzi cysteine peptidase, putative 0.0051 0.0044 0.1924
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 0.2884 0.3724 1
Schistosoma mansoni acetyl-CoA synthetase 0.0048 0.0041 0.0041
Onchocerca volvulus 0.0165 0.0192 0.2897
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0059 0.0055 0.0052
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0123 0.0138 0.0296
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0048 0.0041 0.1778
Mycobacterium leprae Probable lipase LipE 0.011 0.0121 0.0291
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0048 0.0041 0.0225
Trypanosoma cruzi cysteine proteinase, putative 0.0026 0.0012 0.053
Echinococcus granulosus beta LACTamase domain containing family member 0.011 0.0121 0.0118
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.0079 0.0076
Loa Loa (eye worm) hypothetical protein 0.0078 0.0079 0.0432
Brugia malayi acetyl-Coenzyme A synthetase 2 0.0048 0.0041 0.0225
Brugia malayi beta-lactamase family protein 0.011 0.0121 0.0661
Entamoeba histolytica cysteine proteinase, putative 0.0034 0.0022 0.0351
Entamoeba histolytica hypothetical protein 0.025 0.0303 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0026 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0041 0.0032 0.0032
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.0079 0.0076
Brugia malayi Cathepsin L-like precursor 0.0034 0.0022 0.0123
Mycobacterium tuberculosis PROBABLE FATTY-ACID-CoA LIGASE FADD18 (FRAGMENT) (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0042 0.0032 0.0024
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0048 0.0041 0.1778
Brugia malayi Cathepsin L-like precursor 0.0034 0.0022 0.0123
Echinococcus granulosus cathepsin l1 0.0034 0.0022 0.002
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.0121 0.523
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0138 0.0757
Mycobacterium ulcerans acyl-CoA synthetase 0.0165 0.0192 0.0443
Onchocerca volvulus 0.0249 0.0301 0.4751
Schistosoma mansoni hypothetical protein 0.0019 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0042 0.0032 0.0032
Trichomonas vaginalis D-aminoacylase, putative 0.011 0.0121 0.1816
Entamoeba histolytica long-chain-fatty-acid--CoA ligase, putative 0.0048 0.0041 0.0988
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0178 0.0209 0.905
Entamoeba histolytica cysteine proteinase, putative 0.0051 0.0044 0.1104
Mycobacterium ulcerans lipase LipD 0.011 0.0121 0.0249
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0026 0.0012 0.053
Mycobacterium ulcerans beta-lactamase 0.011 0.0121 0.0249
Loa Loa (eye worm) hypothetical protein 0.0048 0.0041 0.0225
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0043 0.0034 0.0186
Echinococcus granulosus survival motor neuron protein 1 0.1422 0.1826 0.1823
Plasmodium vivax hypothetical protein, conserved 0.011 0.0121 0.8729
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0044 0.0041
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.2884 0.3724 1
Echinococcus multilocularis acetyl coenzyme A synthetase, cytoplasmic 0.0048 0.0041 0.0038
Brugia malayi CHE-14 protein 0.0043 0.0034 0.0186
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0029 0.0026
Mycobacterium ulcerans TetR family transcriptional regulator 0.2884 0.3724 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0051 0.0044 0.0243
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Brugia malayi Cathepsin L-like precursor 0.0051 0.0044 0.0243
Echinococcus granulosus Protein patched homolog 1 0.0043 0.0034 0.0031
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0061 0.0058 0.0055
Mycobacterium tuberculosis Conserved protein 0.011 0.0121 0.0263
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 0.0123
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0041 0.0048
Mycobacterium ulcerans peptide synthetase Nrp (peptide synthase) 0.0048 0.0041 0.0033
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0048 0.0041 0.0048
Echinococcus granulosus geminin 0.0205 0.0244 0.0241
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0048 0.0041 0.2614
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0048 0.0041 0.0048
Schistosoma mansoni patched 1 0.0043 0.0034 0.0034
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0165 0.0192 0.0443
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0023 0.0029
Plasmodium vivax vivapain-2 0.0051 0.0044 0.3211
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0427 0.0533 0.2917
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0041 0.0225
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0123 0.0137 0.0135
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Schistosoma mansoni survival motor neuron protein 0.029 0.0355 0.0355
Brugia malayi MH2 domain containing protein 0.0116 0.0129 0.0707
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0041 0.0225
Trichomonas vaginalis D-aminoacylase, putative 0.011 0.0121 0.1816
Loa Loa (eye worm) hypothetical protein 0.0165 0.0192 0.1054
Schistosoma mansoni hypothetical protein 0.025 0.0303 0.0303
Mycobacterium tuberculosis Probable lipase LipD 0.011 0.0121 0.0263
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.0079 0.0079
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0051 0.0044 0.0539
Entamoeba histolytica hypothetical protein 0.025 0.0303 1
Echinococcus granulosus cathepsin l1 0.0051 0.0044 0.0042
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Mycobacterium ulcerans hypothetical protein 0.0165 0.0192 0.0443
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Brugia malayi hypothetical protein 0.025 0.0303 0.1662
Brugia malayi AMP-binding enzyme family protein 0.0048 0.0041 0.0225
Brugia malayi AMP-binding enzyme family protein 0.0165 0.0192 0.1054
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0012 0.053
Mycobacterium tuberculosis Probable hydrolase 0.011 0.0121 0.0263
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.011 0.0121 0.0263
Entamoeba histolytica acyl-CoA synthetase, putative 0.0165 0.0192 0.619
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Echinococcus granulosus cathepsin l cysteine peptidase 0.0051 0.0044 0.0042
Mycobacterium tuberculosis Probable conserved lipoprotein 0.011 0.0121 0.0263
Trichomonas vaginalis set domain proteins, putative 0.0486 0.0609 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0165 0.0192 0.0484
Loa Loa (eye worm) hypothetical protein 0.0048 0.0041 0.0225
Schistosoma mansoni hypothetical protein 0.0042 0.0032 0.0032
Loa Loa (eye worm) hypothetical protein 0.0053 0.0047 0.0255
Onchocerca volvulus Cathepsin L homolog 0.0051 0.0044 0.0374
Loa Loa (eye worm) hypothetical protein 0.0051 0.0044 0.0243
Schistosoma mansoni cathepsin F (C01 family) 0.0051 0.0044 0.0044
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.011 0.0121 0.0249
Schistosoma mansoni thyroid hormone receptor 0.0132 0.015 0.015
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0003 0.0015
Mycobacterium tuberculosis Probable lipase LipE 0.011 0.0121 0.0263
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0029 0.0566
Echinococcus multilocularis Niemann Pick C1 protein 0.01 0.0108 0.0106
Onchocerca volvulus Cathepsin L homolog 0.0051 0.0044 0.0374
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.0121 0.523
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.025 0.0303 0.0301
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Leishmania major cathepsin L-like protease 0.0051 0.0044 0.0776
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0048 0.0041 0.0048
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Schistosoma mansoni inositol monophosphatase 0.0039 0.0029 0.0029
Leishmania major cathepsin L-like protease 0.0195 0.0231 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.011 0.0121 0.0263
Plasmodium vivax vivapain-1 0.0026 0.0012 0.0885
Schistosoma mansoni hypothetical protein 0.0019 0.0003 0.0003
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0123 0.0137 0.0135
Onchocerca volvulus Cathepsin F homolog 0.0051 0.0044 0.0374
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0003 0.0015
Leishmania major acetyl-CoA synthetase, putative 0.0048 0.0041 0.0609
Echinococcus multilocularis protein patched 0.0043 0.0034 0.0031
Mycobacterium ulcerans AcrR family transcriptional regulator 0.2884 0.3724 1
Loa Loa (eye worm) ctsf protein 0.0051 0.0044 0.0243
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0827 0.1052 0.105
Echinococcus multilocularis cysteine protease 0.0051 0.0044 0.0042
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.0079 0.0178
Trichomonas vaginalis conserved hypothetical protein 0.0043 0.0034 0.0365
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0079 0.0136
Mycobacterium ulcerans O-succinylbenzoic acid--CoA ligase 0.0048 0.0041 0.0033
Mycobacterium leprae Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase) 0.0048 0.0041 0.0076
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0003 0.0015
Entamoeba histolytica cysteine protease, putative 0.0051 0.0044 0.1104
Mycobacterium ulcerans acyl-CoA synthetase 0.0165 0.0192 0.0443
Brugia malayi Cathepsin L-like precursor 0.0051 0.0044 0.0243
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0048 0.0041 0.0225
Echinococcus multilocularis microtubule associated protein 2 0.7716 1 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0029 0.0754
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0058 0.0058
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Loa Loa (eye worm) hypothetical protein 0.0165 0.0192 0.1054
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0117 0.013 0.0287
Trichomonas vaginalis esterase, putative 0.011 0.0121 0.1816
Trypanosoma brucei hypothetical protein, conserved 0.011 0.0121 0.4963
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.0029 0.1473
Toxoplasma gondii propionate-CoA ligase 0.0048 0.0041 0.2614
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0165 0.0192 0.0443
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0048 0.0041 0.0033
Leishmania major acetyl-CoA synthetase, putative 0.0048 0.0041 0.0609
Echinococcus multilocularis expressed conserved protein 0.0094 0.0101 0.0098
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0061 0.0058 0.4153
Schistosoma mansoni inositol monophosphatase 0.0039 0.0029 0.0029
Echinococcus granulosus cathepsin L cysteine proteinase 0.0051 0.0044 0.0042
Brugia malayi Pre-SET motif family protein 0.0427 0.0533 0.2917
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0129 0.0707
Trichomonas vaginalis penicillin-binding protein, putative 0.011 0.0121 0.1816
Trypanosoma cruzi cysteine peptidase, putative 0.0195 0.0231 1
Brugia malayi Cathepsin L-like precursor 0.0051 0.0044 0.0243
Loa Loa (eye worm) hypothetical protein 0.0123 0.0138 0.0757
Mycobacterium tuberculosis Conserved protein 0.011 0.0121 0.0263
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0041 0.0048
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0701 0.0889 0.2339
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0048 0.0041 0.0048
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 0.0123
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0051 0.0044 0.0042
Schistosoma mansoni hypothetical protein 0.0205 0.0244 0.0244
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0029 0.0026
Echinococcus multilocularis protein dispatched 1 0.0049 0.0042 0.0039
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Brugia malayi Cathepsin L-like cysteine proteinase 0.0034 0.0022 0.0123
Loa Loa (eye worm) hypothetical protein 0.0165 0.0192 0.1054
Mycobacterium ulcerans acetyl-CoA synthetase 0.0048 0.0041 0.0033
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0051 0.0044 0.2552
Mycobacterium ulcerans transcriptional regulator 0.2884 0.3724 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Loa Loa (eye worm) hypothetical protein 0.0249 0.0301 0.165
Mycobacterium leprae POSSIBLE O-SUCCINYLBENZOIC ACID--CoA LIGASE MENE (OSB-CoA SYNTHETASE) (O-SUCCINYLBENZOATE-CoA SYNTHASE) 0.0048 0.0041 0.0076
Echinococcus multilocularis sterol regulatory element binding protein 0.0043 0.0034 0.0031
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Loa Loa (eye worm) hypothetical protein 0.0123 0.0138 0.0757
Plasmodium falciparum acyl-CoA synthetase 0.0123 0.0138 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Loa Loa (eye worm) cysteine protease 0.0051 0.0044 0.0243
Plasmodium vivax unspecified product 0.0026 0.0012 0.0885
Trypanosoma cruzi acetyl-CoA synthetase, putative 0.0048 0.0041 0.1778
Onchocerca volvulus 0.0051 0.0044 0.0374
Echinococcus multilocularis cysteine protease 0.0051 0.0044 0.0042
Loa Loa (eye worm) hypothetical protein 0.0043 0.0034 0.0186
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0123 0.0138 0.031
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0029 0.0276
Onchocerca volvulus 0.0051 0.0044 0.0374
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0034 0.0022 0.0171
Schistosoma mansoni cathepsin F (C01 family) 0.0034 0.0022 0.0022
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.0012 0.0067
Loa Loa (eye worm) oxidoreductase 0.0048 0.0041 0.0225
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0013 0.0928
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0165 0.0192 0.0443
Loa Loa (eye worm) hypothetical protein 0.011 0.0121 0.0661
Loa Loa (eye worm) beta-lactamase 0.011 0.0121 0.0661
Loa Loa (eye worm) hypothetical protein 0.0123 0.0138 0.0757
Schistosoma mansoni thyroid hormone receptor 0.0132 0.015 0.015
Mycobacterium leprae conserved hypothetical protein 0.011 0.0121 0.0291
Trichomonas vaginalis antibiotic synthetase, putative 0.0048 0.0041 0.0482
Trypanosoma cruzi cruzipain precursor, putative 0.0195 0.0231 1
Onchocerca volvulus 0.0048 0.0041 0.0316
Schistosoma mansoni hypothetical protein 0.0019 0.0003 0.0003
Brugia malayi hypothetical protein 0.1422 0.1826 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.025 0.0303 0.0301
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0165 0.0192 0.0484
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Toxoplasma gondii cathepsin CPL 0.0051 0.0044 0.2927
Loa Loa (eye worm) hypothetical protein 0.011 0.0121 0.0661
Mycobacterium tuberculosis Conserved protein 0.011 0.0121 0.0263
Brugia malayi Cathepsin L-like precursor 0.0051 0.0044 0.0243
Schistosoma mansoni transcription factor LCR-F1 0.025 0.0303 0.0303
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0117 0.013 0.0287
Echinococcus multilocularis cathepsin L cysteine protease 0.0051 0.0044 0.0042
Plasmodium vivax vivapain-2 0.0051 0.0044 0.3211
Mycobacterium tuberculosis Probable esterase LipL 0.011 0.0121 0.0263
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0029 0.1245
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.011 0.0121 0.0661
Brugia malayi Inositol-1 0.0039 0.0029 0.0157
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0051 0.0044 0.0056
Plasmodium falciparum acetyl-CoA synthetase, putative 0.0048 0.0041 0.2284
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Schistosoma mansoni microtubule-associated protein tau 0.7716 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0051 0.0044 0.0243
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.01 0.0108 0.3306
Trypanosoma cruzi cysteine peptidase, putative 0.0195 0.0231 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0026 0.0012 0.0012
Echinococcus granulosus cathepsin L 0.0026 0.0012 0.0009
Onchocerca volvulus 0.011 0.0121 0.1674
Plasmodium vivax SET domain protein, putative 0.0061 0.0058 0.4167
Loa Loa (eye worm) hypothetical protein 0.0061 0.0058 0.0316
Trichomonas vaginalis D-aminoacylase, putative 0.011 0.0121 0.1816
Echinococcus granulosus cathepsin L cysteine protease 0.0026 0.0012 0.0009
Leishmania major 4-coumarate:coa ligase-like protein 0.0165 0.0192 0.8104
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0026 0.0012 0.0012
Schistosoma mansoni hypothetical protein 0.0042 0.0032 0.0032
Trypanosoma cruzi cysteine peptidase, putative 0.0195 0.0231 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0051 0.0044 0.0539
Echinococcus multilocularis thyroid hormone receptor alpha 0.0132 0.015 0.0147
Plasmodium vivax acetyl-CoA synthetase, putative 0.0048 0.0041 0.2967
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0051 0.0044 0.0042
Leishmania major cathepsin L-like protease 0.0195 0.0231 1
Echinococcus granulosus tumor protein p63 0.17 0.2186 0.2184
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Brugia malayi Cathepsin L-like precursor 0.0051 0.0044 0.0243
Onchocerca volvulus 0.0048 0.0041 0.0316
Entamoeba histolytica hypothetical protein 0.025 0.0303 1
Mycobacterium ulcerans hypothetical protein 0.011 0.0121 0.0249
Mycobacterium ulcerans non-ribosomal peptide synthetase MbtF 0.0048 0.0041 0.0033
Loa Loa (eye worm) hypothetical protein 0.011 0.0121 0.0661
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Mycobacterium ulcerans long-chain-acyl-CoA synthetase 0.0048 0.0041 0.0033
Trypanosoma cruzi long-chain-fatty-acid-CoA ligase, putative 0.0048 0.0041 0.1778
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0056 0.0308
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0051 0.0044 0.0056
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0117 0.013 0.0287
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Loa Loa (eye worm) hypothetical protein 0.006 0.0056 0.0308
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Brugia malayi AMP-binding enzyme family protein 0.0165 0.0192 0.1054
Brugia malayi beta-lactamase 0.011 0.0121 0.0661
Brugia malayi AMP-binding enzyme family protein 0.0165 0.0192 0.1054
Leishmania major cathepsin L-like protease 0.0051 0.0044 0.0776
Onchocerca volvulus 0.011 0.0121 0.1674
Onchocerca volvulus 0.0048 0.0041 0.0316
Schistosoma mansoni hypothetical protein 0.0123 0.0137 0.0137
Leishmania major cathepsin L-like protease 0.0051 0.0044 0.0776
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0044 0.0085
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0048 0.0041 0.0225
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0061 0.0058 0.0058
Leishmania major cathepsin L-like protease 0.0051 0.0044 0.0776
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.0079 0.613
Onchocerca volvulus 0.029 0.0355 0.5666
Loa Loa (eye worm) hypothetical protein 0.0041 0.0032 0.0173
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0165 0.0192 0.0443
Echinococcus multilocularis cathepsin L cysteine protease 0.0051 0.0044 0.0042
Echinococcus granulosus expressed conserved protein 0.0094 0.0101 0.0098
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.0079 0.571
Schistosoma mansoni hypothetical protein 0.0042 0.0032 0.0032
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0079 1
Trichomonas vaginalis penicillin-binding protein, putative 0.011 0.0121 0.1816
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0051 0.0044 0.0539
Echinococcus granulosus cysteine protease 0.0026 0.0012 0.0009
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0061 0.0058 0.0058
Brugia malayi beta-lactamase family protein 0.011 0.0121 0.0661
Brugia malayi Pre-SET motif family protein 0.0061 0.0058 0.0316
Trypanosoma brucei acetyl-CoA synthetase, putative 0.0048 0.0041 0.1317
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Echinococcus granulosus histone lysine methyltransferase setb 0.0061 0.0058 0.0055
Mycobacterium ulcerans acyl-CoA synthetase 0.0048 0.0041 0.0033
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0195 0.0231 1
Onchocerca volvulus 0.0051 0.0044 0.0374
Onchocerca volvulus 0.0051 0.0044 0.0374
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0029 0.0276
Loa Loa (eye worm) inositol-1 0.0039 0.0029 0.0157
Loa Loa (eye worm) hypothetical protein 0.0034 0.0022 0.0123
Leishmania major hypothetical protein, conserved 0.011 0.0121 0.4552
Schistosoma mansoni hypothetical protein 0.0205 0.0244 0.0244
Schistosoma mansoni hypothetical protein 0.029 0.0355 0.0355
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0129 0.0707
Echinococcus granulosus acetyl coenzyme A synthetase cytoplasmic 0.0048 0.0041 0.0038
Schistosoma mansoni hypothetical protein 0.0019 0.0003 0.0003
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.0079 0.0136
Plasmodium vivax acyl-CoA synthetase, putative 0.0123 0.0138 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0051 0.0044 0.0539
Echinococcus multilocularis Niemann Pick C1 protein 0.0144 0.0164 0.0162
Onchocerca volvulus 0.0486 0.0609 1
Echinococcus multilocularis tumor protein p63 0.17 0.2186 0.2184
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0123 0.0138 1
Brugia malayi cathepsin L-like precursor 0.0034 0.0022 0.0123
Entamoeba histolytica acyl-coA synthetase, putative 0.0165 0.0192 0.619
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.0079 0.5294
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0013 0.0047

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10 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) 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 (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 18.3564 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) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.0999 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) 32.6427 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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