Detailed information for compound 1426421

Basic information

Technical information
  • TDR Targets ID: 1426421
  • Name: 2-(2-chlorophenyl)-N-[3-(4,5,6,7-tetrahydro-3 H-azepin-2-ylsulfamoyl)phenyl]quinoline-4-car boxamide
  • MW: 533.041 | Formula: C28H25ClN4O3S
  • H donors: 2 H acceptors: 4 LogP: 4.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccccc1c1nc2ccccc2c(c1)C(=O)Nc1cccc(c1)S(=O)(=O)NC1=NCCCCC1
  • InChi: 1S/C28H25ClN4O3S/c29-24-13-5-3-12-22(24)26-18-23(21-11-4-6-14-25(21)32-26)28(34)31-19-9-8-10-20(17-19)37(35,36)33-27-15-2-1-7-16-30-27/h3-6,8-14,17-18H,1-2,7,15-16H2,(H,30,33)(H,31,34)
  • InChiKey: HSFIJDNIFROEOJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-chlorophenyl)-N-[3-(4,5,6,7-tetrahydro-3H-azepin-2-ylsulfamoyl)phenyl]-4-quinolinecarboxamide
  • 2-(2-chlorophenyl)-N-[3-(4,5,6,7-tetrahydro-3H-azepin-2-ylsulfamoyl)phenyl]cinchoninamide
  • T0517-3378
  • MLS000374620
  • SMR000244235

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0023 0.0071 0.0366
Onchocerca volvulus Fatty acid synthase homolog 0.0043 0.0198 0.1806
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.0212 0.1241
Loa Loa (eye worm) hypothetical protein 0.0016 0.0022 0.0086
Loa Loa (eye worm) hypothetical protein 0.0043 0.0198 0.117
Brugia malayi nuclear hormone receptor 0.003 0.0111 0.0616
Mycobacterium ulcerans beta-lactamase 0.0043 0.0198 0.4878
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0111 0.0616
Loa Loa (eye worm) beta-lactamase 0.0043 0.0198 0.117
Loa Loa (eye worm) DR-78 0.0014 0.0012 0.002
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0145 0.1107
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0111 0.0633
Trichomonas vaginalis inositol monophosphatase, putative 0.0074 0.0395 0.1371
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0074 0.0395 0.1371
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0314 0.2507
Loa Loa (eye worm) hypothetical protein 0.0016 0.0022 0.0086
Brugia malayi beta-lactamase family protein 0.0043 0.0198 0.1155
Brugia malayi nuclear receptor RXR 0.0016 0.0022 0.0068
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0017 0.0033 0.0137
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0109 0.0614 0.3719
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.027 0.1632 1
Mycobacterium ulcerans polyketide synthase 0.0026 0.0085 0.1923
Echinococcus multilocularis FTZ F1 alpha 0.011 0.0622 0.0611
Brugia malayi Inositol-1 0.0074 0.0395 0.2367
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0314 0.1869
Toxoplasma gondii ABC1 family protein 0.0043 0.0198 0.5024
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0085 0.1923
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0066 0.0355
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0014 0.0012 0.0003
Loa Loa (eye worm) hypothetical protein 0.003 0.0111 0.0633
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0014 0.0011 0.001
Loa Loa (eye worm) hypothetical protein 0.0016 0.0022 0.0086
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.0111 0.0826
Brugia malayi Latrophilin receptor protein 2 0.0034 0.0141 0.0804
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0014 0.0011 0.001
Schistosoma mansoni hypothetical protein 0.0034 0.0141 0.1077
Loa Loa (eye worm) latrophilin receptor protein 2 0.0034 0.0141 0.082
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.027 0.1632 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Leishmania major hypothetical protein, conserved 0.0043 0.0198 0.4878
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0014 0.0011 0.001
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0111 0.0616
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0085 0.2208
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Schistosoma mansoni hypothetical protein 0.0034 0.0141 0.1077
Leishmania major cytochrome p450-like protein 0.0023 0.0066 0.1427
Brugia malayi hypothetical protein 0.0016 0.0022 0.0068
Echinococcus granulosus thyroid hormone receptor alpha 0.0014 0.0012 0.0001
Brugia malayi nuclear receptor NHR-88 0.003 0.0111 0.0616
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0014 0.0011 0.001
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1044 0.59
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0074 0.0401
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0067 0.0345 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.011 0.0622 0.3766
Brugia malayi conserved hypotetical protein 0.0014 0.0012 0.0002
Schistosoma mansoni nuclear hormone receptor 0.0014 0.0012 0.0003
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0198 0.4878
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0014 0.0012 0.0002
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0198 0.1128
Onchocerca volvulus Glucosylceramidase homolog 0.0177 0.1044 1
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.0151 0.4184
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0111 0.0826
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.1632 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0085 0.2208
Echinococcus granulosus neuropeptide receptor A26 0.0483 0.2983 1
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0074 0.0395 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0198 0.117
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.003 0.0111 0.0336
Schistosoma mansoni hypothetical protein 0.0205 0.122 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0076 0.0394
Echinococcus granulosus tar DNA binding protein 0.0062 0.0314 0.1019
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0014 0.0011 0.001
Echinococcus granulosus Nuclear hormone receptor HR96 0.0014 0.0012 0.0001
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0034 0.0141 0.0438
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.0111 0.0826
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0111 0.0616
Echinococcus granulosus inositol monophosphatase 1 0.0074 0.0395 0.1291
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0109 0.0614 0.373
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0016 0.0022 0.0091
Schistosoma mansoni zinc finger protein 0.0014 0.0012 0.0003
Schistosoma mansoni nuclear hormone receptor 0.003 0.0111 0.0826
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.011 0.0622 0.505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0111 0.0633
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0085 0.045
Echinococcus granulosus nuclear receptor nhr 48 0.0014 0.0012 0.0001
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0198 0.4878
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.0775 0.0765
Brugia malayi hypothetical protein 0.0014 0.0012 0.0002
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0076 0.1676
Mycobacterium tuberculosis Conserved protein 0.0043 0.0198 0.1128
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.0076 0.1924
Brugia malayi Calcitonin receptor-like protein seb-1 0.0109 0.0614 0.3719
Onchocerca volvulus 0.0043 0.0198 0.1809
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Schistosoma mansoni nuclear receptor nhr-48 0.0014 0.0012 0.0003
Toxoplasma gondii cytochrome p450 superfamily protein 0.0014 0.0011 0.0286
Brugia malayi nuclear hormone receptor family member nhr-6 0.0014 0.0012 0.0002
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0198 0.1548
Brugia malayi nuclear receptor NHR-67 0.0014 0.0012 0.0002
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0067 0.0345 0.2006
Loa Loa (eye worm) cytochrome P450 0.0014 0.0011 0.0018
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0014 0.0011 0.001
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0076 0.1676
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0198 0.1128
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.0151 0.0845
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0066 0.0335
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.0151 0.3645
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0074 0.0395 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0111 0.0616
Mycobacterium ulcerans polyketide synthase 0.0024 0.0076 0.1676
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0014 0.0011 0.001
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0034 0.0141 0.0438
Mycobacterium ulcerans hypothetical protein 0.0043 0.0198 0.4878
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.0111 0.0826
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0019 0.0046 0.0898
Schistosoma mansoni inositol monophosphatase 0.0074 0.0395 0.3174
Schistosoma mansoni hypothetical protein 0.0034 0.0141 0.1077
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0198 0.5601
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.0111 0.0826
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.0111 0.0826
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.011 0.0622 0.2054
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0111 0.0616
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.1632 1
Echinococcus granulosus FTZ F1 alpha 0.0409 0.2514 0.8424
Echinococcus multilocularis geminin 0.0205 0.122 0.121
Schistosoma mansoni coup transcription factor 0.003 0.0111 0.0826
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0014 0.0011 0.001
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0014 0.0012 0.0001
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0074 0.0395 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0198 0.1128
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0074 0.0395 0.1371
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0066 0.0334
Brugia malayi nuclear receptor RXR 0.0014 0.0012 0.0002
Onchocerca volvulus 0.003 0.0111 0.0964
Loa Loa (eye worm) hypothetical protein 0.011 0.0622 0.3777
Echinococcus granulosus retinoic acid receptor rxr beta a 0.003 0.0111 0.0336
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0024 0.0327
Schistosoma mansoni hypothetical protein 0.0205 0.122 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0022 0.0086
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0014 0.0012 0.0001
Loa Loa (eye worm) nuclear receptor NHR-67 0.0014 0.0012 0.002
Echinococcus multilocularis GPCR, family 2 0.0034 0.0141 0.013
Loa Loa (eye worm) inositol-1 0.0074 0.0395 0.2381
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.003 0.0111 0.0336
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0066 0.1427
Brugia malayi Cytochrome P450 family protein 0.0052 0.025 0.1472
Brugia malayi tailless protein 0.0014 0.0012 0.0002
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1044 0.59
Brugia malayi steroid hormone receptor 0.003 0.0111 0.0616
Brugia malayi Nuclear hormone receptor E75 0.0014 0.0012 0.0002
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0076 0.1676
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0198 0.1548
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0111 0.0616
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0111 0.0616
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.0775 0.6322
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0066 0.0355
Brugia malayi nuclear hormone receptor family member odr-7 0.0014 0.0012 0.0002
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.005 0.0242
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.0032 0.0799
Loa Loa (eye worm) hypothetical protein 0.003 0.0111 0.0633
Brugia malayi Cytochrome P450 family protein 0.0023 0.0066 0.0338
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.0024 0.0375
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0111 0.0633
Loa Loa (eye worm) hypothetical protein 0.003 0.0111 0.0633
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0395 1
Brugia malayi hypothetical protein 0.0014 0.0012 0.0002
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.003 0.0111 0.01
Brugia malayi RNA binding protein 0.0062 0.0314 0.1869
Loa Loa (eye worm) hypothetical protein 0.0034 0.0141 0.082
Loa Loa (eye worm) cytochrome P450 family protein 0.0052 0.025 0.1487
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0198 0.4878
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0034 0.0141 0.013
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0066 0.1427
Brugia malayi ecdysteroid receptor 0.003 0.0111 0.0616
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.011 0.0622 0.0611
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0066 0.1427
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0145 0.045
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0085 0.045
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0134 0.0775 0.4715
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0198 0.4878
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0014 0.0011 0.001
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0014 0.0011 0.001
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0198 0.1128
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.0076 0.1924
Echinococcus multilocularis neuropeptide receptor A26 0.0483 0.2983 0.2975
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0111 0.0616
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0314 0.2507
Mycobacterium ulcerans thioesterase 0.002 0.005 0.1012
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0395 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.011 0.0622 0.3766
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0019 0.0046 0.103
Loa Loa (eye worm) hypothetical protein 0.0043 0.0198 0.117
Mycobacterium ulcerans thioesterase TesA 0.002 0.005 0.1012
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.0775 0.6322
Mycobacterium ulcerans lipase LipD 0.0043 0.0198 0.4878
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0014 0.0012 0.002
Loa Loa (eye worm) hypothetical protein 0.0075 0.0395 0.2383
Schistosoma mansoni nuclear hormone receptor 0.0014 0.0012 0.0003
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0016 0.0022 0.0037
Schistosoma mansoni thyroid hormone receptor 0.003 0.0111 0.0826
Schistosoma mansoni hypothetical protein 0.0075 0.0395 0.3177
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0111 0.0616
Mycobacterium tuberculosis Conserved protein 0.0043 0.0198 0.1128
Loa Loa (eye worm) hypothetical protein 0.0109 0.0614 0.373
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0014 0.0011 0.001
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.005 0.1162
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0111 0.0633
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0014 0.0011 0.001
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0016 0.0022 0.0086
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1044 0.59
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0111 0.0616
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0074 0.0395 1
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.1632 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0314 0.0303
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0111 0.0633
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.0066 0.0352
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0014 0.0011 0.001
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0314 0.2507
Schistosoma mansoni hypothetical protein 0.0034 0.0141 0.1077
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.003 0.0111 0.0336
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0022 0.0068
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0111 0.0336
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0034 0.0141 0.0804
Schistosoma mansoni hypothetical protein 0.0081 0.0433 0.3491
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0395 1
Loa Loa (eye worm) hypothetical protein 0.0016 0.0022 0.0086
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.1632 1
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1044 0.59
Echinococcus granulosus nuclear receptor 2DBD gamma 0.003 0.0111 0.0336
Loa Loa (eye worm) hypothetical protein 0.003 0.0111 0.0633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0022 0.0554
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0198 0.1128
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0076 0.0394
Echinococcus granulosus GPCR family 2 0.0034 0.0141 0.0438
Schistosoma mansoni hypothetical protein 0.0035 0.0145 0.1107
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0198 0.5
Echinococcus granulosus geminin 0.0205 0.122 0.4067
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.003 0.0111 0.01
Echinococcus granulosus ecdysone induced protein 78C 0.003 0.0111 0.0336
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.0076 0.0397
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0014 0.0011 0.001
Brugia malayi hypothetical protein 0.0016 0.0022 0.0068
Onchocerca volvulus 0.0042 0.0189 0.1714
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.0775 0.2571
Mycobacterium leprae Probable lipase LipE 0.0043 0.0198 0.5601
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0198 0.1128
Schistosoma mansoni thyroid hormone receptor 0.003 0.0111 0.0826
Trichomonas vaginalis glucosylceramidase, putative 0.0186 0.1104 0.6321
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0014 0.0011 0.001
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0198 0.1128
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0111 0.0616
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0066 0.1427
Echinococcus multilocularis neuropeptide s receptor 0.0483 0.2983 0.2975
Loa Loa (eye worm) nuclear hormone receptor 0.0014 0.0012 0.002
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0076 0.1676
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0023 0.0071 0.0366
Brugia malayi orphan nuclear receptor NR2E1 0.0014 0.0012 0.0002
Trichomonas vaginalis glucosylceramidase, putative 0.0186 0.1104 0.6321
Loa Loa (eye worm) hypothetical protein 0.004 0.0179 0.1053
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0014 0.0011 0.001
Onchocerca volvulus Bile acid receptor homolog 0.003 0.0111 0.0964
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0198 0.063
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0014 0.0011 0.001
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0066 0.0355
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0014 0.0012 0.0003
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0145 0.0134
Onchocerca volvulus 0.0043 0.0198 0.1809
Echinococcus multilocularis thyroid hormone receptor alpha 0.003 0.0111 0.01
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0134 0.0775 0.0765
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0019 0.0046 0.0898
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0085 0.1923
Echinococcus granulosus Nuclear hormone receptor HR96 0.0014 0.0012 0.0001
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0111 0.0633
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1044 0.59
Brugia malayi Cytochrome P450 family protein 0.0023 0.0066 0.0338
Loa Loa (eye worm) hypothetical protein 0.003 0.0111 0.0633
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.0151 0.0845
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0314 0.1884
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0074 0.0395 1
Brugia malayi Nuclear hormone receptor E75 0.0014 0.0012 0.0002
Onchocerca volvulus 0.0023 0.0066 0.0522
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0198 0.1155
Brugia malayi nuclear receptor NHR-88 0.0014 0.0012 0.0002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0111 0.0633
Brugia malayi TAR-binding protein 0.0062 0.0314 0.1869
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0314 0.2507
Brugia malayi Nuclear hormone receptor-like 1 0.0016 0.0022 0.0068
Schistosoma mansoni inositol monophosphatase 0.0074 0.0395 0.3174
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0198 0.117
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0024 0.0327
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0198 0.0187
Onchocerca volvulus 0.0043 0.0198 0.1809
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0134 0.0775 0.4724
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0014 0.0011 0.001
Schistosoma mansoni nuclear receptor 0.0014 0.0012 0.0003
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0076 0.0394
Loa Loa (eye worm) hypothetical protein 0.0043 0.0198 0.117
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0085 0.2208
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0134 0.0775 0.2571
Brugia malayi beta-lactamase 0.0043 0.0198 0.1155
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0134 0.0775 0.6322
Schistosoma mansoni nuclear receptor 0.0014 0.0012 0.0003
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 0.0022 0.0091
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0314 0.1884
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0014 0.0011 0.001
Loa Loa (eye worm) hypothetical protein 0.0043 0.0198 0.117
Echinococcus granulosus neuropeptide s receptor 0.0483 0.2983 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0198 0.4878
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0111 0.01
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0111 0.0633
Echinococcus multilocularis inositol monophosphatase 1 0.0074 0.0395 0.0384
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.003 0.0111 0.01
Schistosoma mansoni retinoic acid receptor RXR 0.003 0.0111 0.0826
Loa Loa (eye worm) hypothetical protein 0.003 0.0111 0.0633
Loa Loa (eye worm) hypothetical protein 0.003 0.0111 0.0633
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.003 0.0111 0.01
Brugia malayi nuclear hormone receptor 0.0014 0.0012 0.0002
Brugia malayi ecdysone receptor 0.0014 0.0012 0.0002
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0111 0.0616
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.1632 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0014 0.0011 0.001
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0111 0.0616
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.0395 0.2369
Brugia malayi hypothetical protein 0.0035 0.0145 0.0826
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0111 0.0616
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0314 0.2507
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1683 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.0085 0.2153
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0085 0.045
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1044 0.59
Onchocerca volvulus Protein ultraspiracle homolog 0.003 0.0111 0.0964
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.1632 1
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1044 0.59
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.0111 0.0826
Loa Loa (eye worm) RNA binding protein 0.0062 0.0314 0.1884
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.003 0.0111 0.0964
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0048 0.0227
Echinococcus multilocularis ecdysone induced protein 78C 0.003 0.0111 0.01
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0034 0.0141 0.013
Loa Loa (eye worm) hypothetical protein 0.0014 0.0012 0.002
Brugia malayi beta-lactamase family protein 0.0043 0.0198 0.1155
Mycobacterium tuberculosis Conserved protein 0.0043 0.0198 0.1128
Loa Loa (eye worm) hypothetical protein 0.0043 0.0198 0.117
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0016 0.0022 0.0011

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.13 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) 0.1853 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) 2.9093 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) 3.9811 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 23.1093 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 for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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