Detailed information for compound 1624761

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 563.675 | Formula: C29H36F3N3O3S
  • H donors: 2 H acceptors: 3 LogP: 9.12 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.COc1ccc(cc1SC1CCCCC1)c1nc2n(c1NC1CCCCC1)ccc(c2)C
  • InChi: 1S/C27H35N3OS.C2HF3O2/c1-19-15-16-30-25(17-19)29-26(27(30)28-21-9-5-3-6-10-21)20-13-14-23(31-2)24(18-20)32-22-11-7-4-8-12-22;3-2(4,5)1(6)7/h13-18,21-22,28H,3-12H2,1-2H3;(H,6,7)
  • InChiKey: JTHBESPAKLWRMN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Bacillus subtilis (strain 168) ATP-dependent Clp protease proteolytic subunit Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K06275 parvin, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Babesia bovis ATP-dependent Clp protease proteolytic subunit 1, putative Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Theileria parva ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Neospora caninum ATP-dependent Clp protease proteolytic subunit, related Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Brugia malayi Probable ClpP-like protease Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus granulosus peptidase Clp S14 family Get druggable targets OG5_127187 All targets in OG5_127187
Plasmodium yoelii ATP-dependent Clp protease, proteolytic subunit ClpP, putative Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma japonicum ko:K01358 ATP-dependent Clp protease, protease subunit [EC3.4.21.92], putative Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) Get druggable targets OG5_127187 All targets in OG5_127187
Schistosoma mansoni peptidase Clp (S14 family) Get druggable targets OG5_127187 All targets in OG5_127187
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein Get druggable targets OG5_127187 All targets in OG5_127187
Treponema pallidum ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) Get druggable targets OG5_127187 All targets in OG5_127187
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit Get druggable targets OG5_127187 All targets in OG5_127187

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 35.5 %
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.1 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Treponema pallidum ATP-dependent Clp protease proteolytic subunit ATP-dependent Clp protease proteolytic subunit   197 aa 186 aa 40.3 %
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 ATP-dependent Clp protease proteolytic subunit   197 aa 172 aa 57.0 %
Plasmodium knowlesi ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 189 aa 36.0 %
Plasmodium berghei ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 180 aa 36.7 %
Schistosoma mansoni neuropeptide receptor ATP-dependent Clp protease proteolytic subunit   197 aa 174 aa 20.1 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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 %
Chlamydia trachomatis hypothetical protein ATP-dependent Clp protease proteolytic subunit   197 aa 171 aa 22.8 %
Babesia bovis ATP-dependent Clp protease proteolytic subunit, putative ATP-dependent Clp protease proteolytic subunit   197 aa 188 aa 41.5 %
Onchocerca volvulus Putative V-type proton ATPase subunit F ATP-dependent Clp protease proteolytic subunit   197 aa 194 aa 54.1 %
Plasmodium yoelii Clp protease ATP-dependent Clp protease proteolytic subunit   197 aa 183 aa 36.6 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans fatty acid synthase Fas 0.023 0.1188 0.1529
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 0.0112 0.0292 0.0376
Schistosoma mansoni notch 0.0138 0.0486 0.1812
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0157 0.1881
Onchocerca volvulus Fatty acid synthase homolog 0.1317 0.9483 1
Loa Loa (eye worm) acyl carrier protein 0.0336 0.2 0.2273
Leishmania major hypothetical protein, conserved 0.022 0.1116 1
Loa Loa (eye worm) fatty acid synthase 0.0721 0.4936 0.5609
Loa Loa (eye worm) hypothetical protein 0.0112 0.0292 0.0332
Loa Loa (eye worm) animal heme peroxidase 0.0426 0.2685 0.3051
Echinococcus granulosus protein jagged 2 0.0138 0.0486 0.1812
Brugia malayi Animal haem peroxidase family protein 0.0426 0.2685 0.2685
Echinococcus granulosus neurogenic locus protein delta 0.0138 0.0486 0.1812
Mycobacterium tuberculosis Probable polyketide synthase Pks17 0.0179 0.0799 0.1028
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Brugia malayi Peroxidasin 0.0426 0.2685 0.2685
Mycobacterium ulcerans polyketide synthase Pks13 0.1092 0.7766 1
Schistosoma mansoni notch 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Onchocerca volvulus 0.1272 0.9137 0.9635
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0536 0.061
Mycobacterium leprae PROBABLE FATTY ACID SYNTHASE FAS (FATTY ACID SYNTHETASE) 0.023 0.1188 0.1529
Echinococcus multilocularis neural cadherin 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0112 0.0292 0.0332
Brugia malayi Probable ClpP-like protease 0.0094 0.0157 0.0157
Onchocerca volvulus Peroxidase homolog 0.0426 0.2685 0.2831
Brugia malayi Delta serrate ligand family protein 0.0138 0.0486 0.0486
Onchocerca volvulus Slit protein homolog 0.0138 0.0486 0.0513
Schistosoma mansoni hypothetical protein 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Schistosoma mansoni methyltransferase-related 0.022 0.1116 0.4157
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0683 0.4644 0.598
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0683 0.4644 0.5278
Echinococcus granulosus geminin 0.0205 0.0997 0.3715
Brugia malayi Animal haem peroxidase family protein 0.0426 0.2685 0.2685
Echinococcus multilocularis protein jagged 2 0.0138 0.0486 0.1812
Brugia malayi Muscle positioning protein 4 0.0138 0.0486 0.0486
Plasmodium vivax hypothetical protein, conserved 0.0105 0.0236 0.2822
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0183 0.0836 0.1076
Schistosoma mansoni septate junction protein 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.0157 0.0585
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0588 0.3921 0.5049
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0157 1
Brugia malayi EGF-like domain containing protein 0.0138 0.0486 0.0486
Mycobacterium tuberculosis Conserved protein 0.022 0.1116 0.1437
Schistosoma mansoni hypothetical protein 0.0138 0.0486 0.1812
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0225 0.1151 0.1481
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Mycobacterium ulcerans Type I modular polyketide synthase 0.0731 0.501 0.6451
Onchocerca volvulus Peroxidasin homolog 0.0426 0.2685 0.2831
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0731 0.501 0.6451
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0609 0.4081 0.5255
Brugia malayi EGF-like domain containing protein 0.0138 0.0486 0.0486
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.1092 0.7766 1
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0708 0.4839 0.6231
Brugia malayi EGF-like domain containing protein 0.0138 0.0486 0.0486
Brugia malayi EGF-like domain containing protein 0.0138 0.0486 0.0486
Loa Loa (eye worm) animal heme peroxidase 0.0426 0.2685 0.3051
Toxoplasma gondii type I fatty acid synthase, putative 0.0776 0.5356 1
Echinococcus granulosus neurogenic locus notch protein 4 0.0138 0.0486 0.1812
Onchocerca volvulus 0.0426 0.2685 0.2831
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0483 0.3122 0.402
Brugia malayi EGF-like domain containing protein 0.0138 0.0486 0.0486
Mycobacterium tuberculosis Polyketide synthase Pks13 0.1092 0.7766 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Schistosoma mansoni notch 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Loa Loa (eye worm) hypothetical protein 0.0094 0.0157 0.0179
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0183 0.0836 0.3113
Schistosoma mansoni hypothetical protein 0.0205 0.0997 0.3715
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0183 0.0836 0.749
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.0157 0.1881
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.0157 0.0202
Brugia malayi Animal haem peroxidase family protein 0.0426 0.2685 0.2685
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0183 0.0836 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0138 0.0486 0.0486
Onchocerca volvulus Dual oxidase homolog 0.0426 0.2685 0.2831
Brugia malayi Calcium binding EGF domain containing protein 0.0138 0.0486 0.0486
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0525 0.344 0.443
Schistosoma mansoni notch 0.0138 0.0486 0.1812
Entamoeba histolytica acyl-CoA synthetase, putative 0.0074 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0183 0.0836 0.1076
Onchocerca volvulus Peroxidasin homolog 0.0426 0.2685 0.2831
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0157 0.0293
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium ulcerans polyketide synthase MbtC 0.0183 0.0836 0.1076
Mycobacterium ulcerans polyketide synthase MbtD 0.0225 0.1151 0.1481
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0708 0.4839 0.6231
Echinococcus granulosus peroxidasin 0.0426 0.2685 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0598 0.3995 0.5143
Echinococcus multilocularis fibropellin Ia 0.0138 0.0486 0.1812
Mycobacterium tuberculosis Hypothetical protein 0.022 0.1116 0.1437
Onchocerca volvulus 0.0138 0.0486 0.0513
Mycobacterium ulcerans polyketide synthase 0.0776 0.5356 0.6897
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.0157 0.0585
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0183 0.0836 0.095
Echinococcus multilocularis neurogenic locus protein delta 0.0138 0.0486 0.1812
Brugia malayi Animal haem peroxidase family protein 0.0426 0.2685 0.2685
Mycobacterium ulcerans thioesterase TesA 0.0609 0.4081 0.5255
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.0157 0.0293
Echinococcus granulosus slit 2 protein 0.0138 0.0486 0.1812
Onchocerca volvulus 0.0138 0.0486 0.0513
Brugia malayi Calcium binding EGF domain containing protein 0.0138 0.0486 0.0486
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0183 0.0836 0.3113
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0105 0.0236 0.2822
Onchocerca volvulus 0.0365 0.222 0.2341
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0536 0.061
Echinococcus multilocularis neurogenic locus notch protein 0.0138 0.0486 0.1812
Onchocerca volvulus Putative cubilin 0.0138 0.0486 0.0513
Echinococcus granulosus protein jagged 1 0.0138 0.0486 0.1812
Schistosoma mansoni hypothetical protein 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Loa Loa (eye worm) hypothetical protein 0.0409 0.2559 0.2909
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0731 0.501 0.6451
Loa Loa (eye worm) animal heme peroxidase 0.0426 0.2685 0.3051
Mycobacterium ulcerans thioesterase 0.0609 0.4081 0.5255
Echinococcus multilocularis slit 2 protein 0.0138 0.0486 0.1812
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0731 0.501 0.6451
Brugia malayi Cadherin domain containing protein 0.0138 0.0486 0.0486
Schistosoma mansoni notch 0.0138 0.0486 0.1812
Schistosoma mansoni laminin gamma-3 chain 0.0138 0.0486 0.1812
Onchocerca volvulus 0.0426 0.2685 0.2831
Echinococcus granulosus neurogenic locus notch protein 0.0138 0.0486 0.1812
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0731 0.501 0.6451
Brugia malayi hypothetical protein 0.0365 0.222 0.222
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0776 0.5356 0.6897
Loa Loa (eye worm) Notch2 0.0138 0.0486 0.0553
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0112 0.0292 0.0376
Onchocerca volvulus 0.0138 0.0486 0.0513
Brugia malayi Calcium binding EGF domain containing protein 0.0138 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0183 0.0836 1
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Echinococcus multilocularis neurogenic locus protein delta 0.0138 0.0486 0.1812
Onchocerca volvulus 0.0138 0.0486 0.0513
Schistosoma mansoni peroxidasin 0.0426 0.2685 1
Loa Loa (eye worm) hypothetical protein 0.0365 0.222 0.2523
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0183 0.0836 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.0157 0.1881
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0183 0.0836 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0112 0.0292 0.0376
Onchocerca volvulus Peroxidase homolog 0.0426 0.2685 0.2831
Brugia malayi hypothetical protein 0.0426 0.2685 0.2685
Onchocerca volvulus Neurogenic locus notch homolog 0.0138 0.0486 0.0513
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0296 0.1691 0.2177
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Echinococcus granulosus fibropellin Ia 0.0138 0.0486 0.1812
Mycobacterium leprae Polyketide synthase Pks13 0.1092 0.7766 1
Brugia malayi MH2 domain containing protein 0.0144 0.0536 0.0536
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.0157 0.1881
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0483 0.3122 0.402
Brugia malayi EGF-like domain containing protein 0.0138 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Schistosoma mansoni hypothetical protein 0.0205 0.0997 0.3715
Mycobacterium ulcerans Type I modular polyketide synthase 0.0731 0.501 0.6451
Toxoplasma gondii type I fatty acid synthase 0.0112 0.0292 0.0545
Echinococcus granulosus protein jagged 1 0.0138 0.0486 0.1812
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0731 0.501 0.501
Brugia malayi GCC2 and GCC3 family protein 0.0138 0.0486 0.0486
Echinococcus multilocularis peroxidasin 0.0426 0.2685 1
Loa Loa (eye worm) notch protein 0.0138 0.0486 0.0553
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0588 0.3921 0.5049
Entamoeba histolytica acyl-CoA synthetase, putative 0.0074 0 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0426 0.2685 0.2831
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0776 0.5356 0.6897
Brugia malayi EGF-like domain containing protein 0.0138 0.0486 0.0486
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0183 0.0836 0.1561
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0776 0.5356 0.6897
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0416 0.2605 0.3355
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0251 0.1353 0.1742
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0776 0.5356 0.6897
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0731 0.501 0.6451
Brugia malayi Methyltransferase-like protein 4 0.022 0.1116 0.1116
Echinococcus multilocularis protein jagged 1 0.0138 0.0486 0.1812
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0157 0.0202
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.0157 0.0585
Echinococcus granulosus delta-like protein 1 0.0138 0.0486 0.1812
Mycobacterium tuberculosis Probable thioesterase TesA 0.0609 0.4081 0.5255
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0183 0.0836 1
Loa Loa (eye worm) animal heme peroxidase 0.0426 0.2685 0.3051
Echinococcus multilocularis geminin 0.0205 0.0997 0.3715
Echinococcus multilocularis protein jagged 1 0.0138 0.0486 0.1812
Brugia malayi Cadherin domain containing protein 0.0138 0.0486 0.0486
Schistosoma mansoni hypothetical protein 0.0138 0.0486 0.1812
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0183 0.0836 0.3113
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Brugia malayi notch-like transmembrane receptor 0.0138 0.0486 0.0486
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Loa Loa (eye worm) blistered cuticle protein 3 0.0426 0.2685 0.3051
Schistosoma mansoni slit 0.0138 0.0486 0.1812
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0183 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Echinococcus granulosus protein jagged 2 0.0138 0.0486 0.1812
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0369 0.2254 0.4207
Mycobacterium ulcerans polyketide synthase Pks9 0.0483 0.3122 0.402
Onchocerca volvulus 0.0426 0.2685 0.2831
Echinococcus multilocularis neurogenic locus notch protein 4 0.0138 0.0486 0.1812
Echinococcus multilocularis neurogenic locus notch protein 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Brugia malayi AMP-binding enzyme family protein 0.0225 0.1151 0.1151
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0776 0.5356 0.6897
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Giardia lamblia Methyltransferase like 2 0.022 0.1116 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0138 0.0486 0.1812
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.0157 0.0202
Brugia malayi Blistered cuticle protein 3 0.0426 0.2685 0.2685
Brugia malayi Animal haem peroxidase family protein 0.0426 0.2685 0.2685
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.023 0.1188 0.1529
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Toxoplasma gondii type I fatty acid synthase, putative 0.052 0.3404 0.6355
Schistosoma mansoni hypothetical protein 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.1228 0.8799 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0776 0.5356 0.6897
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Schistosoma mansoni peroxidasin 0.0426 0.2685 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0731 0.501 0.6451
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Mycobacterium leprae Probable polyketide synthase Pks1 0.0776 0.5356 0.6897
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Echinococcus granulosus notch 0.0138 0.0486 0.1812
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0183 0.0836 1
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 0.0112 0.0292 0.0376
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0474 0.3052 0.5699
Schistosoma mansoni hypothetical protein 0.0138 0.0486 0.1812
Trichomonas vaginalis conserved hypothetical protein 0.022 0.1116 0.5
Echinococcus multilocularis notch 0.0138 0.0486 0.1812
Toxoplasma gondii EGF family domain-containing protein 0.0138 0.0486 0.0908
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.0157 0.1881
Echinococcus multilocularis fat cadherin tumor suppressor 0.0138 0.0486 0.1812
Onchocerca volvulus Neurogenic locus notch protein homolog 0.0138 0.0486 0.0513
Brugia malayi AMP-binding enzyme family protein 0.0683 0.4644 0.4644
Loa Loa (eye worm) hypothetical protein 0.0426 0.2685 0.3051
Echinococcus granulosus neurogenic locus notch protein 0.0138 0.0486 0.1812
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 0.0112 0.0292 0.0376
Mycobacterium ulcerans Type I modular polyketide synthase 0.0731 0.501 0.6451
Schistosoma mansoni notch 0.0138 0.0486 0.1812
Loa Loa (eye worm) hypothetical protein 0.0138 0.0486 0.0553
Onchocerca volvulus 0.0138 0.0486 0.0513
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0588 0.3921 0.5049
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0776 0.5356 0.6897
Schistosoma mansoni cell polarity protein 0.0138 0.0486 0.1812
Echinococcus granulosus neural cadherin 0.0138 0.0486 0.1812
Onchocerca volvulus 0.0683 0.4644 0.4897
Mycobacterium ulcerans polyketide synthase 0.0731 0.501 0.6451
Schistosoma mansoni hypothetical protein 0.0138 0.0486 0.1812
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0183 0.0836 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.1078 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (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 SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (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) 25.1189 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 31.6228 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.1734 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 55.8623 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
Homo sapiens 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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