Detailed information for compound 145606

Basic information

Technical information
  • TDR Targets ID: 145606
  • Name: 1-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[ 2H-1-benzothiophene-3,4'-piperidine]-1'-yl)bu tyl]-1-methyl-3-phenylurea
  • MW: 570.573 | Formula: C30H33Cl2N3O2S
  • H donors: 1 H acceptors: 2 LogP: 6.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N(C[C@H](c1ccc(c(c1)Cl)Cl)CCN1CCC2(CC1)C[S+](c1c2cccc1)[O-])C)Nc1ccccc1
  • InChi: 1S/C30H33Cl2N3O2S/c1-34(29(36)33-24-7-3-2-4-8-24)20-23(22-11-12-26(31)27(32)19-22)13-16-35-17-14-30(15-18-35)21-38(37)28-10-6-5-9-25(28)30/h2-12,19,23H,13-18,20-21H2,1H3,(H,33,36)/t23-,38?/m1/s1
  • InChiKey: GOTHHOLKGACPTF-KYCCWORLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-1-methyl-3-phenyl-urea
  • 1-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxo-1'-spiro[2H-benzothiophene-3,4'-piperidine]yl)butyl]-1-methyl-3-phenylurea
  • 1-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-1-methyl-3-phenyl-urea
  • 1-[(2S)-2-(3,4-dichlorophenyl)-4-(1-ketospiro[2H-benzothiophene-3,4'-piperidine]-1'-yl)butyl]-1-methyl-3-phenyl-urea
  • AIDS-092808
  • AIDS092808
  • N-[(2S)-2-(3,4-dichlorophenyl)-4-(1-oxospiro[2,3-dihydrobenzo[b]thiophene-3,4'-piperidine]-10-yl)butyl]-N-methyl(phenylamino)carboxamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Schistosoma mansoni methionine-tRNA synthetase 0.0062 0.0189 0.0193
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0106 0.0572 0.0555
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.09 0.7422 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0076 0.0311 0.0419
Echinococcus granulosus methionine tRNA synthetase 0.0062 0.0189 0.0254
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0379 0.2928 0.3945
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0076 0.0311 0.0419
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0359 0.2751 1
Loa Loa (eye worm) TAR-binding protein 0.0336 0.2557 0.2544
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.0572 0.1495
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0099 0.0513 0.1264
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.036 0.0368
Loa Loa (eye worm) hypothetical protein 0.0819 0.6727 0.6721
Loa Loa (eye worm) hypothetical protein 0.0379 0.2928 0.2915
Schistosoma mansoni carbonic anhydrase 0.0082 0.036 0.0368
Leishmania major carbonic anhydrase-like protein 0.0359 0.2751 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.0572 0.0479
Mycobacterium ulcerans glutaminase 0.1174 0.979 1
Loa Loa (eye worm) hypothetical protein 0.1199 1 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0076 0.0311 0.0419
Echinococcus granulosus peptidase Clp S14 family 0.0102 0.0534 0.072
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0074 0.0289 0.0389
Loa Loa (eye worm) hypothetical protein 0.0082 0.036 0.0343
Echinococcus granulosus Smad4 0.0076 0.0311 0.0419
Loa Loa (eye worm) hypothetical protein 0.0156 0.0997 0.0981
Brugia malayi TAR-binding protein 0.0336 0.2557 0.2557
Echinococcus multilocularis carbonic anhydrase 0.0082 0.036 0.0485
Echinococcus granulosus smad 0.0076 0.0311 0.0419
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0359 0.2751 1
Toxoplasma gondii isocitrate dehydrogenase 0.0099 0.0513 0.4155
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0156 0.0997 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0106 0.0572 0.077
Leishmania major hypothetical protein, conserved 0.0164 0.1069 0.3437
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0062 0.0189 0.0816
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.09 0.7422 0.7417
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0156 0.0997 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0099 0.0513 0.4155
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0156 0.0997 0.9242
Toxoplasma gondii hypothetical protein 0.0082 0.036 0.2555
Brugia malayi latrophilin 2 splice variant baaae 0.0819 0.6727 0.6727
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.036 0.036
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.09 0.7422 0.7581
Echinococcus multilocularis carbonic anhydrase 0.0082 0.036 0.0485
Echinococcus multilocularis tar DNA binding protein 0.0336 0.2557 0.3446
Trypanosoma cruzi PAB1-binding protein , putative 0.0164 0.1069 0.3437
Schistosoma mansoni glutaminase 0.1174 0.979 1
Echinococcus multilocularis carbonic anhydrase 0.0082 0.036 0.0485
Echinococcus multilocularis isocitrate dehydrogenase 0.0099 0.0513 0.0691
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.0513 0.1264
Schistosoma mansoni tar DNA-binding protein 0.0336 0.2557 0.2612
Echinococcus multilocularis carbonic anhydrase II 0.0359 0.2751 0.3707
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.0513 0.0691
Brugia malayi MH2 domain containing protein 0.1117 0.9297 0.9297
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.09 0.7422 1
Loa Loa (eye worm) hypothetical protein 0.0662 0.5368 0.536
Brugia malayi MH1 domain containing protein 0.0076 0.0311 0.0311
Schistosoma mansoni hypothetical protein 0.0819 0.6727 0.6871
Brugia malayi MH1 domain containing protein 0.0042 0.0017 0.0017
Brugia malayi Calcitonin receptor-like protein seb-1 0.1199 1 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0076 0.0311 0.0419
Echinococcus multilocularis peptidase Clp (S14 family) 0.0102 0.0534 0.072
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0102 0.0534 1
Brugia malayi hypothetical protein 0.0106 0.0568 0.0568
Schistosoma mansoni hypothetical protein 0.0379 0.2928 0.2991
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0156 0.0997 1
Trypanosoma brucei carbonic anhydrase-like protein 0.0359 0.2751 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.09 0.7422 0.7581
Echinococcus granulosus carbonic anhydrase II 0.0359 0.2751 0.3707
Schistosoma mansoni hypothetical protein 0.0074 0.0289 0.0295
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0336 0.2557 0.2544
Schistosoma mansoni hypothetical protein 0.0379 0.2928 0.2991
Brugia malayi RNA binding protein 0.0336 0.2557 0.2557
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.0572 0.0479
Brugia malayi RNA recognition motif domain containing protein 0.0336 0.2557 0.2557
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.036 0.0368
Brugia malayi isocitrate dehydrogenase 0.0099 0.0513 0.0513
Loa Loa (eye worm) MH1 domain-containing protein 0.0076 0.0311 0.0294
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0099 0.0513 0.0691
Loa Loa (eye worm) hypothetical protein 0.0082 0.036 0.0343
Brugia malayi N-terminal motif family protein 0.0392 0.3041 0.3041
Giardia lamblia Kinase, PLK 0.0106 0.0572 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0156 0.0997 0.1343
Brugia malayi Smad1 0.0076 0.0311 0.0311
Loa Loa (eye worm) MH2 domain-containing protein 0.1117 0.9297 0.9296
Loa Loa (eye worm) RNA binding protein 0.0336 0.2557 0.2544
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0106 0.0572 0.077
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0062 0.0189 0.0171
Schistosoma mansoni Smad4 0.0076 0.0311 0.0318
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.09 0.7422 1
Schistosoma mansoni smad1 5 8 and 0.0076 0.0311 0.0318
Echinococcus multilocularis smad 0.0076 0.0311 0.0419
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.0572 0.0479
Schistosoma mansoni smad1 5 8 and 0.0076 0.0311 0.0318
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0359 0.2751 0.281
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.09 0.7422 0.7422
Loa Loa (eye worm) latrophilin receptor protein 2 0.0379 0.2928 0.2915
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0379 0.2928 0.3945
Loa Loa (eye worm) glutaminase 2 0.1174 0.979 0.9789
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0076 0.0311 0.0318
Brugia malayi hypothetical protein 0.0662 0.5368 0.5368
Echinococcus granulosus tar DNA binding protein 0.0336 0.2557 0.3446
Brugia malayi Latrophilin receptor protein 2 0.0379 0.2928 0.2928
Schistosoma mansoni tar DNA-binding protein 0.0336 0.2557 0.2612
Brugia malayi glutaminase DH11.1 0.1174 0.979 0.979
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0082 0.036 0.036
Loa Loa (eye worm) hypothetical protein 0.0082 0.036 0.0343
Loa Loa (eye worm) carbonic anhydrase 3 0.0359 0.2751 0.2738
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.0513 0.1264
Brugia malayi MH1 domain containing protein 0.0076 0.0311 0.0311
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0102 0.0534 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0156 0.0997 0.9242
Brugia malayi MH1 domain containing protein 0.0042 0.0017 0.0017
Echinococcus multilocularis GPCR, family 2 0.0379 0.2928 0.3945
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0099 0.0513 0.4155
Loa Loa (eye worm) Smad1 0.0076 0.0311 0.0294
Trypanosoma cruzi PAB1-binding protein , putative 0.0164 0.1069 0.3437
Schistosoma mansoni smad1 5 8 and 0.0076 0.0311 0.0318
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0392 0.3041 0.5149
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0379 0.2928 0.2928
Entamoeba histolytica serine/threonine protein kinase, putative 0.0106 0.0572 1
Brugia malayi methionyl-tRNA synthetase 0.0062 0.0189 0.0189
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0099 0.0513 0.0524
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.036 0.036
Loa Loa (eye worm) hypothetical protein 0.0164 0.1069 0.1054
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0156 0.0997 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.0572 0.0479
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0359 0.2751 0.281
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.0513 0.0691
Schistosoma mansoni tar DNA-binding protein 0.0336 0.2557 0.2612
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0099 0.0513 0.1264
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0359 0.2751 0.2751
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.0572 0.0479
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0106 0.0572 0.1495
Trypanosoma brucei PAB1-binding protein , putative 0.0164 0.1069 0.3437
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.09 0.7422 1
Brugia malayi hypothetical protein 0.0164 0.1069 0.1069
Schistosoma mansoni kinase 0.0054 0.012 0.0123
Plasmodium vivax ataxin-2 like protein, putative 0.0164 0.1069 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0082 0.036 0.036
Echinococcus granulosus GPCR family 2 0.0379 0.2928 0.3945
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.0572 0.0479
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.09 0.7422 0.7581
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.0572 0.0479
Brugia malayi Isocitrate dehydrogenase 0.0099 0.0513 0.0513
Loa Loa (eye worm) MH2 domain-containing protein 0.0076 0.0311 0.0294
Schistosoma mansoni tar DNA-binding protein 0.0336 0.2557 0.2612
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0082 0.036 0.036
Schistosoma mansoni tar DNA-binding protein 0.0336 0.2557 0.2612
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0099 0.0513 0.0691
Brugia malayi Probable ClpP-like protease 0.0156 0.0997 0.0997
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0156 0.0997 0.0842
Schistosoma mansoni hypothetical protein 0.0379 0.2928 0.2991
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0099 0.0513 0.1264
Plasmodium vivax methionine--tRNA ligase, putative 0.0062 0.0189 0.0754
Schistosoma mansoni carbonic anhydrase-related 0.0082 0.036 0.0368
Toxoplasma gondii methionyl-tRNA synthetase 0.0062 0.0189 0.0754
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0359 0.2751 0.2738
Plasmodium falciparum ataxin-2 like protein, putative 0.0164 0.1069 1
Echinococcus granulosus carbonic anhydrase 0.0082 0.036 0.0485
Trichomonas vaginalis glutaminase, putative 0.1174 0.979 1
Echinococcus granulosus carbonic anhydrase 0.0082 0.036 0.0485
Loa Loa (eye worm) glutaminase 0.1174 0.979 0.9789
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0156 0.0997 0.9242
Onchocerca volvulus 0.0662 0.5368 1
Echinococcus multilocularis methionine tRNA synthetase 0.0062 0.0189 0.0254
Plasmodium falciparum ataxin-2 like protein, putative 0.0164 0.1069 1
Brugia malayi MH2 domain containing protein 0.0076 0.0311 0.0311
Plasmodium falciparum carbonic anhydrase 0.0082 0.036 0.2555
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0074 0.0289 0.0389
Schistosoma mansoni smad 0.0076 0.0311 0.0318
Brugia malayi MH2 domain containing protein 0.0076 0.0311 0.0311
Plasmodium falciparum methionine--tRNA ligase 0.0062 0.0189 0.0754
Loa Loa (eye worm) isocitrate dehydrogenase 0.0099 0.0513 0.0496
Schistosoma mansoni hypothetical protein 0.0082 0.036 0.0368
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0379 0.2928 0.3945
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0156 0.0997 0.1343
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0099 0.0513 0.0691
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0156 0.0997 0.9242
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0062 0.0189 0.0083
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0359 0.2751 0.2751
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0099 0.0513 0.4155
Brugia malayi serine/threonine-protein kinase plk-2 0.0106 0.0572 0.0572
Trypanosoma brucei polo-like protein kinase 0.0106 0.0572 0.1495
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0082 0.036 0.0343
Echinococcus multilocularis Smad4 0.0076 0.0311 0.0419
Schistosoma mansoni hypothetical protein 0.0379 0.2928 0.2991
Loa Loa (eye worm) transcription factor SMAD2 0.1117 0.9297 0.9296
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1199 1 1
Loa Loa (eye worm) hypothetical protein 0.0392 0.3041 0.3029
Toxoplasma gondii LsmAD domain-containing protein 0.0164 0.1069 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0379 0.2928 0.3945
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0099 0.0513 0.9368
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0156 0.0997 0.0842
Echinococcus granulosus carbonic anhydrase 0.0082 0.036 0.0485
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.0572 0.0584
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0102 0.0534 0.4744
Schistosoma mansoni peptidase Clp (S14 family) 0.0156 0.0997 0.1019
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.0572 0.1495
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0156 0.0997 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 69 % Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 10000 nM ChEMBL. 11206473
Inhibition (binding) = 69 % Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 10000 nM ChEMBL. 11206473

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.
 
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

1 literature reference was collected for this gene.

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