Detailed information for compound 2001962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 590.63 | Formula: C31H37F3N2O6
  • H donors: 1 H acceptors: 4 LogP: 2.11 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1OCCN1C(=O)CCC1=O)CN(C(c1ccc(cc1)C(F)(F)F)C)C[C@@H]1CC[C@H](CC1)C(=O)O
  • InChi: 1S/C31H37F3N2O6/c1-20(23-8-10-25(11-9-23)31(32,33)34)35(18-21-3-6-24(7-4-21)30(39)40)19-22-5-12-26(27(17-22)41-2)42-16-15-36-28(37)13-14-29(36)38/h5,8-12,17,20-21,24H,3-4,6-7,13-16,18-19H2,1-2H3,(H,39,40)/t20?,21-,24-
  • InChiKey: LQVGWCAPJBMANM-DVXFSSKHSA-N  


Substructure search Similarity search

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 chemokine (C-X-C motif) receptor 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans esterase/lipase LipP 0.0042 0.0248 0.0248
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0042 0.0248 0.0248
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.012 0.1122 0.3896
Schistosoma mansoni intermediate filament proteins 0.0049 0.0324 0.1112
Trypanosoma brucei DNA topoisomerase III, putative 0.0036 0.0184 0.0481
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0917 1 1
Onchocerca volvulus 0.0036 0.0184 0.0564
Loa Loa (eye worm) polyprenyl synthetase 0.0119 0.111 0.3854
Loa Loa (eye worm) hypothetical protein 0.0046 0.0289 0.0989
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0248 0.0238
Brugia malayi beta-lactamase 0.0042 0.0248 0.0809
Onchocerca volvulus 0.0042 0.0248 0.081
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0037 0.0027
Plasmodium vivax hypothetical protein, conserved 0.0042 0.0248 0.0248
Entamoeba histolytica DNA topoisomerase II, putative 0.0277 0.2872 1
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.003 0.0117 0.0117
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.012 0.1122 0.2691
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0156 0.1516 0.1516
Schistosoma mansoni jumonji/arid domain-containing protein 0.005 0.0343 0.1179
Brugia malayi Probable DNA topoisomerase II 0.0277 0.2872 1
Schistosoma mansoni serine/threonine protein kinase 0.0141 0.1351 0.4695
Echinococcus multilocularis polycomb protein SCMH1 0.004 0.0227 0.0279
Echinococcus granulosus polycomb protein SCMH1 0.004 0.0227 0.0494
Loa Loa (eye worm) hypothetical protein 0.0043 0.0256 0.0875
Entamoeba histolytica heat shock transcription factor, putative 0.0082 0.0694 0.2415
Giardia lamblia DNA topoisomerase III 0.0036 0.0184 0.0158
Leishmania major DNA topoisomerase ii 0.0241 0.247 0.6461
Mycobacterium ulcerans beta-lactamase 0.0042 0.0248 0.0248
Onchocerca volvulus Heat shock factor protein 2 homolog 0.0082 0.0694 0.2521
Echinococcus multilocularis DNA topoisomerase 3 beta 1 0.0036 0.0184 0.0219
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0158 0.1538 0.2095
Leishmania major polyprenyl synthase, putative 0.003 0.0117 0.0306
Onchocerca volvulus 0.0042 0.0248 0.081
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0048 0.0316 0.0827
Toxoplasma gondii DNA topoisomerase 2, putative 0.0277 0.2872 0.2872
Toxoplasma gondii LsmAD domain-containing protein 0.0021 0.0017 0.0017
Echinococcus multilocularis neuropeptide s receptor 0.0388 0.41 0.5646
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0046 0.0289 0.0645
Plasmodium vivax DNA gyrase subunit A, putative 0.0917 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0156 0.1516 0.4953
Loa Loa (eye worm) doublecortin family protein 0.0023 0.0037 0.0111
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.003 0.0117 0.0223
Onchocerca volvulus 0.0049 0.0324 0.1102
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0038 0.0202 0.0202
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0354 0.3729 0.7559
Plasmodium vivax serine/threonine kinase-1, putative 0.0141 0.1351 0.1351
Schistosoma mansoni transcription factor btf3 0.0191 0.1905 0.6627
Leishmania major hypothetical protein, conserved 0.0021 0.0017 0.0045
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.0119 0.111 0.111
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0669 0.7243 1
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0036 0.0184 0.0623
Brugia malayi hypothetical protein 0.003 0.0113 0.0334
Onchocerca volvulus 0.0071 0.057 0.2047
Echinococcus multilocularis muscleblind protein 0.0174 0.1717 0.2343
Loa Loa (eye worm) hypothetical protein 0.0023 0.0043 0.0133
Brugia malayi cytoplasmic intermediate filament protein 0.0026 0.0072 0.0193
Chlamydia trachomatis DNA topoisomerase I 0.0036 0.0184 0.0184
Plasmodium falciparum DNA gyrase subunit B 0.0388 0.4105 0.4105
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0277 0.2872 1
Onchocerca volvulus 0.0082 0.0695 0.2524
Entamoeba histolytica hypothetical protein 0.0191 0.1905 0.6633
Brugia malayi Bromodomain containing protein 0.0076 0.0628 0.2139
Plasmodium falciparum basic transcription factor 3b, putative 0.0191 0.1905 0.1905
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0036 0.0184 0.0439
Trichomonas vaginalis bromodomain-containing protein, putative 0.0038 0.0202 0.0068
Loa Loa (eye worm) ICD-1 protein 0.0191 0.1905 0.6627
Schistosoma mansoni jumonji domain containing protein 0.0049 0.0323 0.1107
Schistosoma mansoni hypothetical protein 0.0028 0.0095 0.0313
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0248 0.0847
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0101 0.0911 0.1846
Brugia malayi Polyprenyl synthetase family protein 0.003 0.0117 0.0349
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0141 0.1351 0.3535
Echinococcus multilocularis histone acetyltransferase MYST2 0.0046 0.0289 0.0364
Mycobacterium tuberculosis Conserved protein 0.0042 0.0248 0.0248
Giardia lamblia DNA topoisomerase II 0.0261 0.2696 1
Echinococcus granulosus prenyl decaprenyl diphosphate synthase 0.003 0.0117 0.0223
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.003 0.0117 0.0126
Schistosoma mansoni sex comb on midleg homolog 0.004 0.0227 0.0774
Loa Loa (eye worm) bromodomain containing protein 0.002 0.0006 0.0003
Loa Loa (eye worm) hypothetical protein 0.0159 0.1557 0.5411
Giardia lamblia Farnesyl diphosphate synthase 0.0119 0.111 0.3787
Onchocerca volvulus 0.0042 0.0248 0.081
Echinococcus granulosus transcription factor btf3 0.0191 0.1905 0.4612
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0363 0.3823 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0.0248 0.0545
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0156 0.1516 0.5277
Loa Loa (eye worm) acetyltransferase 0.0123 0.1151 0.3996
Mycobacterium tuberculosis Probable multifunctional geranylgeranyl pyrophosphate synthetase IdsA1 (GGPP synthetase) (ggppsase) (geranylgeranyl diphosphate 0.003 0.0117 0.0117
Entamoeba histolytica acetyltransferase, GNAT family 0.0033 0.0144 0.0501
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0049 0.0323 0.0411
Entamoeba histolytica hypothetical protein 0.003 0.0113 0.0392
Trypanosoma cruzi transcription factor btf3, putative 0.0191 0.1905 0.4961
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0141 0.1348 0.1348
Loa Loa (eye worm) hypothetical protein 0.0082 0.0695 0.2405
Mycobacterium tuberculosis Conserved protein 0.0042 0.0248 0.0248
Onchocerca volvulus 0.008 0.0668 0.2422
Brugia malayi geranylgeranyl pyrophosphate synthetase 0.003 0.0117 0.0349
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0248 0.0238
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0141 0.1351 0.3506
Echinococcus granulosus intermediate filament protein 0.0049 0.0324 0.0731
Mycobacterium tuberculosis Probable esterase LipL 0.0042 0.0248 0.0248
Schistosoma mansoni sex comb on midleg homolog 0.004 0.0227 0.0774
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.0119 0.111 0.111
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0241 0.247 0.6461
Plasmodium falciparum protein serine/threonine kinase-1 0.0141 0.1351 0.1351
Trichomonas vaginalis esterase, putative 0.0042 0.0248 0.0238
Loa Loa (eye worm) hypothetical protein 0.0023 0.0033 0.0098
Loa Loa (eye worm) polyprenyl synthetase 0.003 0.0117 0.0389
Schistosoma mansoni hypothetical protein 0.0023 0.0037 0.0111
Mycobacterium ulcerans isocitrate lyase Icl 0.0462 0.4934 0.4934
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0171 0.0356
Mycobacterium ulcerans DNA gyrase subunit A 0.0917 1 1
Mycobacterium tuberculosis Probable hydrolase 0.0042 0.0248 0.0248
Loa Loa (eye worm) hypothetical protein 0.0042 0.0248 0.0847
Schistosoma mansoni polycystin 1-related 0.0023 0.0037 0.0111
Onchocerca volvulus 0.004 0.0227 0.073
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0.0316 0.0786
Leishmania major protein kinase, putative 0.0141 0.1351 0.3535
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0026 0.0072
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0219 0.2226 0.2226
Leishmania major DNA topoisomerase 1A 0.0036 0.0184 0.0481
Brugia malayi hypothetical protein 0.0023 0.0037 0.007
Loa Loa (eye worm) hypothetical protein 0.004 0.0227 0.0774
Schistosoma mansoni loxhd1 0.0023 0.0037 0.0111
Loa Loa (eye worm) hypothetical protein 0.0049 0.0324 0.1112
Loa Loa (eye worm) hypothetical protein 0.0041 0.024 0.0819
Toxoplasma gondii DNA topoisomerase family protein 0.0036 0.0184 0.0184
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.012 0.1122 0.2691
Brugia malayi Intermediate filament tail domain containing protein 0.0049 0.0324 0.1075
Loa Loa (eye worm) hypothetical protein 0.007 0.0558 0.1929
Mycobacterium tuberculosis Probable polyprenyl-diphosphate synthase GrcC2 (polyprenyl pyrophosphate synthetase) 0.003 0.0117 0.0117
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0156 0.1516 0.4953
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.0119 0.111 0.2872
Loa Loa (eye worm) TOPoisomerase family member 0.0277 0.2872 1
Brugia malayi beta-lactamase family protein 0.0042 0.0248 0.0809
Toxoplasma gondii ABC1 family protein 0.0042 0.0248 0.0248
Brugia malayi PHD-finger family protein 0.0027 0.0085 0.0237
Echinococcus granulosus DNA topoisomerase 3 beta 1 0.0036 0.0184 0.0388
Echinococcus multilocularis neuropeptide receptor A26 0.0388 0.41 0.5646
Brugia malayi DNA topoisomerase III 0.0036 0.0184 0.0585
Schistosoma mansoni rab6-interacting 0.0023 0.0037 0.0111
Schistosoma mansoni hypothetical protein 0.0053 0.0375 0.1291
Loa Loa (eye worm) hypothetical protein 0.0069 0.0548 0.1894
Loa Loa (eye worm) hypothetical protein 0.0135 0.1287 0.447
Brugia malayi Bromodomain containing protein 0.004 0.023 0.0745
Brugia malayi beta-lactamase family protein 0.0042 0.0248 0.0809
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.012 0.1122 0.3871
Echinococcus granulosus histone acetyltransferase MYST2 0.0046 0.0289 0.0645
Echinococcus multilocularis RUN 0.0023 0.0037 0.0015
Schistosoma mansoni lipoxygenase 0.0023 0.0037 0.0111
Echinococcus granulosus histone acetyltransferase KAT2B 0.0038 0.0202 0.0433
Echinococcus granulosus DNA topoisomerase 3 alpha 0.0036 0.0184 0.0388
Echinococcus granulosus lamin 0.0049 0.0324 0.0731
Loa Loa (eye worm) hypothetical protein 0.0098 0.0873 0.3028
Onchocerca volvulus 0.0049 0.0324 0.1102
Mycobacterium leprae Isocitrate lyase 0.0217 0.2197 0.4452
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0363 0.3823 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0036 0.0184 0.0184
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0248 0.0607
Schistosoma mansoni transcription factor LCR-F1 0.003 0.0113 0.0374
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0072 0.0585 0.2023
Plasmodium falciparum DNA topoisomerase 2 0.0277 0.2872 0.2872
Echinococcus granulosus farnesyl pyrophosphate synthase 0.0119 0.111 0.2661
Brugia malayi mbt repeat family protein 0.004 0.0227 0.0736
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0141 0.1351 0.3506
Loa Loa (eye worm) hypothetical protein 0.0021 0.0017 0.0041
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.0462 0.0604
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0.0248 0.0607
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.0119 0.111 0.111
Echinococcus granulosus Polycystic kidney disease protein 0.0023 0.0037 0.0027
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0156 0.1516 0.4953
Echinococcus granulosus L aminoadipate semialdehyde 0.007 0.0558 0.1306
Brugia malayi latrophilin 2 splice variant baaae 0.0028 0.0095 0.0273
Echinococcus granulosus RUN 0.0023 0.0037 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.1905 0.6403
Loa Loa (eye worm) hypothetical protein 0.0044 0.0277 0.0947
Entamoeba histolytica heat shock transcription factor, putative 0.0082 0.0694 0.2415
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.0119 0.111 0.111
Loa Loa (eye worm) hypothetical protein 0.0048 0.0314 0.1077
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0388 0.4105 0.4105
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0037 0.0015
Mycobacterium ulcerans error-prone DNA polymerase 0.0141 0.1348 0.1348
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0038 0.0202 0.0202
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.007 0.0558 0.1929
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0042 0.0248 0.0248
Brugia malayi acetyltransferase, GNAT family protein 0.0123 0.1151 0.3971
Trypanosoma cruzi polyprenyl synthase, putative 0.003 0.0117 0.0262
Treponema pallidum DNA topoisomerase I (topA) 0.0036 0.0184 0.0184
Echinococcus granulosus neuropeptide receptor A26 0.0388 0.41 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0081 0.0683 0.2333
Loa Loa (eye worm) hypothetical protein 0.0174 0.1717 0.597
Plasmodium vivax ataxin-2 like protein, putative 0.0021 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0159 0.1557 0.5411
Loa Loa (eye worm) hypothetical protein 0.0028 0.0095 0.0313
Schistosoma mansoni prokaryotic DNA topoisomerase 0.0036 0.0184 0.0623
Echinococcus granulosus muscleblind protein 0.0174 0.1717 0.415
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0248 0.0238
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0257 0.2642 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0037 0.0111
Echinococcus multilocularis transcription factor btf3 0.0191 0.1905 0.2604
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.1905 0.6403
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0156 0.1516 0.5277
Plasmodium falciparum DNA topoisomerase 3, putative 0.0036 0.0184 0.0184
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0171 0.0201
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0277 0.2872 1
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0042 0.0248 0.0248
Loa Loa (eye worm) beta-lactamase 0.0042 0.0248 0.0847
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0042 0.0248 0.0847
Loa Loa (eye worm) hypothetical protein 0.0037 0.0198 0.0671
Mycobacterium ulcerans hypothetical protein 0.0042 0.0248 0.0248
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.003 0.0117 0.0262
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0048 0.0316 0.0491
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0041 0.024 0.0819
Schistosoma mansoni zinc finger protein 0.0022 0.0027 0.0075
Loa Loa (eye worm) DNA topoisomerase III 0.0036 0.0184 0.0623
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0046 0.0289 0.0364
Giardia lamblia DNA topoisomerase III 0.0036 0.0184 0.0158
Trypanosoma cruzi polyprenyl synthase, putative 0.003 0.0117 0.0262
Leishmania major protein kinase, putative 0.0141 0.1351 0.3535
Giardia lamblia Kinase, CMGC CLK 0.0141 0.1351 0.4732
Brugia malayi jmjC domain containing protein 0.0049 0.0323 0.1071
Trypanosoma cruzi DNA topoisomerase II, putative 0.0241 0.247 0.6445
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0462 0.4934 0.4934
Trypanosoma brucei DNA topoisomerase IA, putative 0.0036 0.0184 0.0481
Loa Loa (eye worm) MH2 domain-containing protein 0.0099 0.0888 0.308
Brugia malayi Muscleblind-like protein 0.0174 0.1717 0.5953
Echinococcus multilocularis prenyl (decaprenyl) diphosphate synthase 0.003 0.0117 0.0126
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.012 0.1122 0.3896
Entamoeba histolytica transcription factor BTF3, putative 0.0191 0.1905 0.6633
Schistosoma mansoni DNA topoisomerase II 0.0277 0.2872 1
Mycobacterium leprae conserved hypothetical protein 0.0042 0.0248 0.0503
Brugia malayi Calcitonin receptor-like protein seb-1 0.0041 0.024 0.0782
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0048 0.0316 0.0491
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.0113 0.0212
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0038 0.0202 0.0068
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0.0248 0.0809
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.003 0.0117 0.0407
Schistosoma mansoni protein kinase C mu 0.0081 0.0683 0.2364
Plasmodium falciparum histone acetyltransferase GCN5 0.0033 0.0144 0.0144
Plasmodium vivax multidomain scavenger receptor, putative 0.0023 0.0037 0.0037
Loa Loa (eye worm) intermediate filament protein 0.0049 0.0324 0.1112
Entamoeba histolytica hypothetical protein 0.003 0.0113 0.0392
Echinococcus multilocularis lamin dm0 0.0049 0.0324 0.0413
Brugia malayi DNA topoisomerase III beta-1 0.0036 0.0184 0.0585
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0156 0.1516 0.5268
Leishmania major solanesyl-diphosphate synthase, putative 0.003 0.0117 0.0306
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0141 0.1351 0.1351
Mycobacterium ulcerans DNA topoisomerase I 0.0036 0.0184 0.0184
Chlamydia trachomatis DNA gyrase subunit A 0.0123 0.1148 0.1148
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0141 0.1351 0.4695
Echinococcus multilocularis musashi 0.0049 0.0324 0.0413
Echinococcus multilocularis lamin 0.0049 0.0324 0.0413
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0156 0.1516 0.5248
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.2762 0.2762
Loa Loa (eye worm) MBCTL1 0.0046 0.0289 0.0989
Loa Loa (eye worm) transcription factor SMAD2 0.0099 0.0888 0.308
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0026 0.0072 0.0233
Loa Loa (eye worm) hypothetical protein 0.008 0.0668 0.2312
Loa Loa (eye worm) hypothetical protein 0.0174 0.1717 0.597
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.012 0.1122 0.3896
Mycobacterium ulcerans DNA gyrase subunit B 0.0388 0.4105 0.4105
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.0141 0.1356 0.1356
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0119 0.111 0.3445
Plasmodium falciparum octaprenyl pyrophosphate synthase 0.003 0.0117 0.0117
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0.0248 0.0308
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0108 0.0981 0.0981
Chlamydia trachomatis DNA polymerase III subunit alpha 0.0141 0.1348 0.1348
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.007 0.0558 0.1896
Entamoeba histolytica hypothetical protein 0.003 0.0113 0.0392
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0123 0.1151 0.1559
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0277 0.2872 0.6986
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0241 0.247 0.6461
Trypanosoma brucei DNA topoisomerase ii 0.0363 0.3823 1
Schistosoma mansoni serine/threonine protein kinase 0.0141 0.1351 0.4695
Trypanosoma cruzi transcription factor btf3, putative 0.0191 0.1905 0.4961
Brugia malayi MH2 domain containing protein 0.0099 0.0888 0.3051
Leishmania major mitochondrial DNA topoisomerase II 0.0363 0.3823 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0248 0.0847
Mycobacterium ulcerans lipase LipD 0.0042 0.0248 0.0248
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0049 0.0324 0.1112
Schistosoma mansoni farnesyl pyrophosphate synthase 0.0119 0.111 0.3854
Onchocerca volvulus 0.007 0.0558 0.2001
Echinococcus granulosus zinc finger protein 0.0022 0.0027 0.0002
Brugia malayi C1-like domain containing protein 0.0081 0.0683 0.2333
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.0119 0.111 0.1502
Echinococcus multilocularis muscleblind protein 1 0.0174 0.1717 0.2343
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0917 1 1
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.003 0.0117 0.0262
Echinococcus granulosus hypothetical protein 0.014 0.1336 0.3216
Mycobacterium leprae Probable lipase LipE 0.0042 0.0248 0.0503
Brugia malayi hypothetical protein 0.0023 0.0037 0.007
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.003 0.0117 0.0407
Loa Loa (eye worm) hypothetical protein 0.0023 0.0037 0.0111
Plasmodium vivax DNA topoisomerase II, putative 0.0277 0.2872 0.2872
Echinococcus multilocularis SAM and MBT domain containing protein 0.004 0.0227 0.0279
Leishmania major basic transcription factor 3a, putative 0.0191 0.1905 0.4984
Leishmania major DNA topoisomerase III, putative 0.0036 0.0184 0.0481
Loa Loa (eye worm) mbt repeat family protein 0.004 0.0227 0.0774
Plasmodium vivax octaprenyl pyrophosphate synthase, putative 0.003 0.0117 0.0117
Mycobacterium leprae Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( 0.0036 0.0184 0.0373
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0119 0.111 0.111
Mycobacterium leprae PROBABLE ISOCITRATE LYASE AceA (ISOCITRASE) (ISOCITRATASE) (ICL) 0.0462 0.4934 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.0119 0.111 0.2904
Echinococcus multilocularis L aminoadipate semialdehyde 0.007 0.0558 0.0738
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0277 0.2872 0.3944
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0123 0.1151 0.3996
Echinococcus granulosus histone acetyltransferase KAT2B 0.0117 0.1088 0.2605
Brugia malayi beta-NAC-like protein 0.0191 0.1905 0.6613
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0.0248 0.0847
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0064 0.0497 0.1155
Schistosoma mansoni hypothetical protein 0.0243 0.2491 0.8668
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.003 0.0117 0.0117
Mycobacterium ulcerans hypothetical protein 0.0027 0.0078 0.0078
Loa Loa (eye worm) hypothetical protein 0.014 0.1336 0.4643
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.0141 0.1356 0.1356
Echinococcus multilocularis rho GTPase activating protein 20 0.0036 0.0184 0.0219
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0257 0.2642 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0141 0.1351 0.3535
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0158 0.1538 0.371
Trichomonas vaginalis DNA topoisomerase II, putative 0.0277 0.2872 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0038 0.0202 0.0202
Trypanosoma cruzi DNA topoisomerase II, putative 0.0241 0.247 0.6445
Chlamydia trachomatis DNA gyrase subunit B 0.0388 0.4105 0.4105
Entamoeba histolytica bifunctional short chain isoprenyl diphosphate synthase, putative 0.003 0.0117 0.0407
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.012 0.1122 0.1519
Schistosoma mansoni bromodomain containing protein 0.0065 0.0501 0.1728
Trypanosoma brucei DNA topoisomerase III, putative 0.0036 0.0184 0.0481
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0042 0.0248 0.0248
Trypanosoma brucei PAB1-binding protein , putative 0.0021 0.0017 0.0045
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.0113 0.012
Mycobacterium tuberculosis Probable lipase LipE 0.0042 0.0248 0.0248
Mycobacterium tuberculosis Probable lipase LipD 0.0042 0.0248 0.0248
Schistosoma mansoni myelin transcription factor 1 myt1 0.0046 0.0289 0.0989
Leishmania major DNA topoisomerase III, putative 0.0036 0.0184 0.0481
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.003 0.0117 0.0117
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.003 0.0117 0.0237
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.003 0.0117 0.0117
Mycobacterium tuberculosis Conserved protein 0.0042 0.0248 0.0248
Brugia malayi HSF-type DNA-binding domain containing protein 0.0082 0.0694 0.237
Trypanosoma brucei solanesyl-diphosphate synthase, putative 0.003 0.0117 0.0306
Treponema pallidum DNA polymerase III subunit alpha 0.0141 0.1348 0.1348
Echinococcus granulosus dual specificity protein kinase clk2 0.0141 0.1351 0.3253
Plasmodium falciparum DNA gyrase subunit A 0.0917 1 1
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0156 0.1516 0.5376
Schistosoma mansoni lipoxygenase 0.0064 0.0497 0.1714
Brugia malayi Probable ATP-dependent helicase DHX35 0.0135 0.1287 0.4447
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.003 0.0117 0.0389
Loa Loa (eye worm) DEAH box polypeptide 35 0.0135 0.1287 0.447
Echinococcus multilocularis zinc finger protein 0.0022 0.0027 0.0001
Toxoplasma gondii NAC domain-containing protein 0.0191 0.1905 0.1905
Trypanosoma cruzi DNA topoisomerase IA, putative 0.0036 0.0184 0.0439
Echinococcus multilocularis lipoxygenase domain containing protein 0.0023 0.0037 0.0015
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0156 0.1516 0.4953
Loa Loa (eye worm) hypothetical protein 0.0042 0.0248 0.0847
Wolbachia endosymbiont of Brugia malayi topoisomerase IA, TopA 0.0036 0.0184 0.0184
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0462 0.4934 0.4934
Treponema pallidum octaprenyl-diphosphate synthase 0.003 0.0117 0.0117
Echinococcus granulosus neuropeptide s receptor 0.0388 0.41 1
Plasmodium vivax DNA topoisomerase 3, putative 0.0036 0.0184 0.0184
Trichomonas vaginalis CMGC family protein kinase 0.0141 0.1351 0.4342
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0041 0.024 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.1905 0.6403
Echinococcus multilocularis Polycystic kidney disease protein 0.0023 0.0037 0.0015
Trypanosoma brucei RNA helicase, putative 0.0053 0.0375 0.0982
Echinococcus multilocularis lysine specific demethylase 5A 0.0049 0.0323 0.0411
Schistosoma mansoni jumonji/arid domain-containing protein 0.005 0.0343 0.1179
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.0119 0.111 0.3445
Trypanosoma cruzi solanesyl-diphosphate synthase 0.003 0.0117 0.0262
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0388 0.4105 0.4105
Mycobacterium ulcerans isocitrate lyase AceAb 0.0462 0.4934 0.4934
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.0462 0.107
Plasmodium falciparum LCCL domain-containing protein 0.0023 0.0037 0.0037
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.003 0.0117 0.0117
Entamoeba histolytica heat shock transcription factor, putative 0.0082 0.0694 0.2415
Loa Loa (eye worm) hypothetical protein 0.0042 0.0248 0.0847
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0388 0.4105 0.4105
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0156 0.1516 0.4953
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0141 0.1351 0.3506
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0917 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0021 0.0017 0.0017
Trypanosoma cruzi DNA topoisomerase III, putative 0.0036 0.0184 0.0439
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0023 0.0043 0.0024
Echinococcus multilocularis dual specificity protein kinase clk2 0.0141 0.1351 0.1836
Loa Loa (eye worm) jmjC domain-containing protein 0.005 0.0343 0.1179
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.012 0.1122 0.3896
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0049 0.0323 0.0728
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.012 0.1122 0.1519
Brugia malayi intermediate filament protein 0.0049 0.0324 0.1075
Schistosoma mansoni trans-prenyltransferase 0.003 0.0117 0.0389
Entamoeba histolytica hypothetical protein 0.003 0.0113 0.0392
Leishmania major hypothetical protein, conserved 0.0048 0.0316 0.0827
Schistosoma mansoni hypothetical protein 0.003 0.0113 0.0374
Brugia malayi GRF zinc finger family protein 0.0036 0.0184 0.0585
Trypanosoma brucei hypothetical protein, conserved 0.0042 0.0248 0.0649
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.0119 0.111 0.111
Brugia malayi mbt repeat family protein 0.004 0.0227 0.0736
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.0119 0.111 0.3445
Plasmodium vivax basic transcription factor 3b, putative 0.0191 0.1905 0.1905
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.0141 0.1348 0.1348
Loa Loa (eye worm) DNA topoisomerase III beta-1 0.0036 0.0184 0.0623
Loa Loa (eye worm) geranylgeranyl pyrophosphate synthetase 0.003 0.0117 0.0389
Mycobacterium leprae PROBABLE DNA POLYMERASE III (ALPHA CHAIN) DNAE1 (DNA NUCLEOTIDYLTRANSFERASE) 0.0141 0.1356 0.2748
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0023 0.0043 0.0043
Brugia malayi Polyprenyl synthetase family protein 0.0119 0.111 0.3828
Echinococcus multilocularis 0.014 0.1336 0.1816
Loa Loa (eye worm) hypothetical protein 0.0071 0.057 0.197
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0141 0.1351 0.3506
Plasmodium vivax DNA gyrase subunit B, putative 0.0388 0.4105 0.4105
Entamoeba histolytica DNA topoisomerase III, putative 0.0036 0.0184 0.0641
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.003 0.0117 0.0126
Brugia malayi jmjC domain containing protein 0.005 0.0343 0.1143
Trypanosoma brucei transcription factor BTF3, putative 0.0191 0.1905 0.4984
Loa Loa (eye worm) hypothetical protein 0.0071 0.057 0.197
Schistosoma mansoni lamin 0.0049 0.0324 0.1112
Loa Loa (eye worm) hypothetical protein 0.0023 0.0033 0.0098
Echinococcus granulosus lipoxygenase domain containing protein 0.0023 0.0037 0.0027
Schistosoma mansoni lamin 0.0049 0.0324 0.1112
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0.0248 0.0238
Mycobacterium tuberculosis Possible polyprenyl synthetase IdsB (polyprenyl transferase) (polyprenyl diphosphate synthase) 0.003 0.0117 0.0117
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.004 0.0227 0.0774
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0462 0.4934 0.4934
Echinococcus granulosus lysine specific demethylase 5A 0.005 0.0343 0.0779
Loa Loa (eye worm) hypothetical protein 0.0098 0.0873 0.3028
Brugia malayi Protein kinase domain containing protein 0.0141 0.1351 0.4673
Loa Loa (eye worm) hypothetical protein 0.0082 0.0694 0.2401
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0917 1 1
Schistosoma mansoni rab6-interacting 0.0023 0.0037 0.0111
Plasmodium falciparum ataxin-2 like protein, putative 0.0021 0.0017 0.0017
Loa Loa (eye worm) hypothetical protein 0.0042 0.0248 0.0847
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0257 0.2642 1
Trypanosoma cruzi hypothetical protein, conserved 0.0048 0.0316 0.0786
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0156 0.1516 0.4953
Echinococcus granulosus SAM and MBT domain containing protein 0.004 0.0227 0.0494
Echinococcus granulosus lamin dm0 0.0049 0.0324 0.0731
Trypanosoma cruzi DNA topoisomerase III, putative 0.0036 0.0184 0.0439
Trypanosoma cruzi DNA topoisomerase III, putative 0.0036 0.0184 0.0439
Schistosoma mansoni glutathione synthetase 0.003 0.0117 0.0389
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0046 0.0289 0.0952
Entamoeba histolytica DNA topoisomerase III, putative 0.0036 0.0184 0.0641
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0081 0.0683 0.2364
Loa Loa (eye worm) hypothetical protein 0.0042 0.0248 0.0847
Mycobacterium tuberculosis Conserved hypothetical protein 0.0027 0.0078 0.0078
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.004 0.0227 0.073
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.0119 0.111 0.2872
Brugia malayi Doublecortin family protein 0.0023 0.0037 0.007
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0.0248 0.0238
Leishmania major hypothetical protein, conserved 0.0042 0.0248 0.0649
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.003 0.0117 0.0223
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0064 0.0497 0.0652
Chlamydia trachomatis DNA gyrase subunit B 0.0303 0.3154 0.3154
Onchocerca volvulus 0.0156 0.1516 0.5675
Leishmania major farnesyl pyrophosphate synthase 0.0119 0.111 0.2904
Mycobacterium ulcerans polyprenyl synthetase IdsB 0.003 0.0117 0.0117

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 70 nM BindingDB_Patents: Competition Radioligand Binding Assay. Competition radioligand binding assays were performed to determine the in vitro potency of the newly synthesized, unlabeled test compounds to displace the specific binding of the radiolabelled endogenous chemokine, 125I-CXCL10, from the human CXCR3-A receptor. IC50 values were determined for the test compounds and used to explore the structure-activity relationships (SAR). The established SAR was used to feed back the molecular design and to suggest some suitable modifications for groups and structural elements by which the affinity of test compounds for the human CXCR3 receptor would be improved. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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