Detailed information for compound 1235090

Basic information

Technical information
  • TDR Targets ID: 1235090
  • Name: 5-methyl-4-propan-2-yl-2-[(4-thiophen-2-ylsul fonylpiperazin-1-yl)methyl]phenol
  • MW: 394.551 | Formula: C19H26N2O3S2
  • H donors: 1 H acceptors: 3 LogP: 3.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1cc(C)c(cc1CN1CCN(CC1)S(=O)(=O)c1cccs1)C(C)C
  • InChi: 1S/C19H26N2O3S2/c1-14(2)17-12-16(18(22)11-15(17)3)13-20-6-8-21(9-7-20)26(23,24)19-5-4-10-25-19/h4-5,10-12,14,22H,6-9,13H2,1-3H3
  • InChiKey: WLAVXTXZILOMOB-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-isopropyl-5-methyl-2-[[4-(2-thienylsulfonyl)piperazin-1-yl]methyl]phenol
  • 4-isopropyl-5-methyl-2-[[4-(2-thienylsulfonyl)-1-piperazinyl]methyl]phenol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.002 0.0141 0.0226
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0504 0.1512
Mycobacterium tuberculosis Conserved protein 0.0075 0.0707 0.1201
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0504 0.0479
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0707 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0141 0.1988
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0141 0.1988
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0316 0.3187 0.5116
Giardia lamblia DINP protein human, muc B family 0.002 0.0141 0.4482
Leishmania major DNA polymerase eta, putative 0.002 0.0141 0.1988
Schistosoma mansoni smad1 5 8 and 0.0009 0.0026 0.0083
Echinococcus multilocularis beta LACTamase domain containing family member 0.0075 0.0707 0.0682
Echinococcus granulosus dna polymerase eta 0.002 0.0141 0.0361
Loa Loa (eye worm) hypothetical protein 0.0612 0.6229 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.0707 0.1135
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0504 0.1512
Mycobacterium ulcerans beta-lactamase 0.0075 0.0707 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0075 0.0707 0.2218
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0141 0.1988
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0075 0.0707 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0504 0.1583
Mycobacterium ulcerans lipase LipD 0.0075 0.0707 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0504 0.1583
Trypanosoma cruzi hypothetical protein, conserved 0.0075 0.0707 1
Onchocerca volvulus 0.0075 0.0707 0.5
Brugia malayi MH1 domain containing protein 0.0009 0.0026 0.0043
Mycobacterium ulcerans hypothetical protein 0.0075 0.0707 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0141 0.1988
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0075 0.0707 0.1135
Plasmodium falciparum importin beta, putative 0.003 0.0241 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0313 0.4436
Schistosoma mansoni ran 0.0022 0.0161 0.0505
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0026 0.0083
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0022 0.0161 0.0258
Onchocerca volvulus 0.0075 0.0707 0.5
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0037 0.0313 1
Trichomonas vaginalis importin beta-1, putative 0.0024 0.0184 0.0761
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0022 0.0161 0.2276
Trichomonas vaginalis penicillin-binding protein, putative 0.0075 0.0707 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0504 0.081
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0313 0.0908
Echinococcus multilocularis dna polymerase eta 0.002 0.0141 0.0114
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.002 0.0141 0.0441
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0141 0.1988
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0022 0.0161 0.513
Leishmania major importin beta-1 subunit, putative 0.0024 0.0184 0.2598
Echinococcus multilocularis snurportin 1 0.0316 0.3187 0.3169
Toxoplasma gondii ABC1 family protein 0.0075 0.0707 1
Trypanosoma brucei unspecified product 0.0014 0.0077 0.1094
Schistosoma mansoni hypothetical protein 0.0316 0.3187 1
Brugia malayi NNMT/PNMT/TEMT family protein 0.0612 0.6229 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0026 0.0043
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0504 0.1583
Loa Loa (eye worm) hypothetical protein 0.0612 0.6229 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0022 0.0161 0.0135
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0075 0.0707 0.1201
Schistosoma mansoni DNA polymerase eta 0.002 0.0141 0.0441
Brugia malayi MH2 domain containing protein 0.0009 0.0026 0.0043
Loa Loa (eye worm) hypothetical protein 0.0075 0.0707 0.1135
Echinococcus granulosus ubiquitin specific protease 41 0.0037 0.0313 0.0908
Loa Loa (eye worm) NNMT/PNMT/TEMT family protein 0.0612 0.6229 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0313 0.4436
Trichomonas vaginalis D-aminoacylase, putative 0.0075 0.0707 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0075 0.0707 0.1135
Loa Loa (eye worm) beta-lactamase 0.0075 0.0707 0.1135
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0479 0.4855 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0075 0.0707 1
Mycobacterium tuberculosis Probable hydrolase 0.0075 0.0707 0.1201
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0037 0.0313 0.4436
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0184 0.0761
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0504 0.081
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0141 0.0226
Brugia malayi MH2 domain containing protein 0.0128 0.1254 0.2013
Mycobacterium ulcerans esterase/lipase LipP 0.0075 0.0707 1
Brugia malayi beta-lactamase family protein 0.0075 0.0707 0.1135
Brugia malayi MH1 domain containing protein 0.0009 0.0026 0.0043
Echinococcus granulosus importin subunit beta 1 0.003 0.0241 0.0679
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Brugia malayi beta-lactamase family protein 0.0075 0.0707 0.1135
Mycobacterium tuberculosis Conserved protein 0.0075 0.0707 0.1201
Trichomonas vaginalis conserved hypothetical protein 0.0037 0.0313 0.3055
Trypanosoma cruzi DNA polymerase eta, putative 0.002 0.0141 0.1988
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0026 0.0043
Entamoeba histolytica Ran family GTPase 0.0022 0.0161 0.1174
Echinococcus multilocularis dna polymerase kappa 0.002 0.0141 0.0114
Mycobacterium tuberculosis Conserved protein 0.0075 0.0707 0.1201
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0077 0.1094
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0077 0.1094
Brugia malayi beta-lactamase 0.0075 0.0707 0.1135
Echinococcus multilocularis importin subunit beta 1 0.003 0.0241 0.0215
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.002 0.0141 0.0114
Brugia malayi RNA, U transporter 1 0.0084 0.0802 0.1288
Schistosoma mansoni smad1 5 8 and 0.0009 0.0026 0.0083
Schistosoma mansoni Smad4 0.0009 0.0026 0.0083
Loa Loa (eye worm) hypothetical protein 0.003 0.0241 0.0387
Trichomonas vaginalis esterase, putative 0.0075 0.0707 1
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0022 0.0161 0.2276
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0313 0.3055
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.002 0.0141 0.0361
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.002 0.0141 0.0226
Echinococcus granulosus beta LACTamase domain containing family member 0.0075 0.0707 0.2152
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0022 0.0161 0.6668
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0141 0.1988
Echinococcus multilocularis ubiquitin specific protease 41 0.0037 0.0313 0.0288
Trypanosoma brucei hypothetical protein, conserved 0.0075 0.0707 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0014 0.0077 0.1094
Plasmodium vivax hypothetical protein, conserved 0.0075 0.0707 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0313 0.0503
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0141 0.1988
Schistosoma mansoni ran 0.0022 0.0161 0.0505
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.1254 0.2013
Leishmania major DNA polymerase kappa, putative 0.002 0.0141 0.1988
Trypanosoma cruzi importin beta-1 subunit, putative 0.0024 0.0184 0.2598
Echinococcus granulosus dna polymerase kappa 0.002 0.0141 0.0361
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0022 0.0161 0.2276
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0037 0.0313 0.0288
Brugia malayi Smad1 0.0009 0.0026 0.0043
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0075 0.0707 0.1201
Trichomonas vaginalis ran, putative 0.0022 0.0161 0.0359
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Schistosoma mansoni smad 0.0009 0.0026 0.0083
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0037 0.0313 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0037 0.0313 0.0984
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0241 0.3413
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.1254 0.2013
Mycobacterium tuberculosis Probable lipase LipE 0.0075 0.0707 0.1201
Loa Loa (eye worm) hypothetical protein 0.0075 0.0707 0.1135
Leishmania major GTP-binding protein, putative 0.0022 0.0161 0.2276
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0075 0.0707 0.2218
Brugia malayi Importin beta-1 subunit 0.003 0.0241 0.0387
Trichomonas vaginalis D-aminoacylase, putative 0.0075 0.0707 1
Toxoplasma gondii HEAT repeat-containing protein 0.003 0.0241 0.3413
Mycobacterium ulcerans DNA polymerase IV 0.002 0.0141 0.1988
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0075 0.0707 0.1201
Echinococcus granulosus GTP binding nuclear protein Ran 0.0022 0.0161 0.0425
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0141 0.1988
Mycobacterium leprae Probable lipase LipE 0.0075 0.0707 0.5
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0022 0.0161 0.0258
Loa Loa (eye worm) Smad1 0.0009 0.0026 0.0043
Loa Loa (eye worm) hypothetical protein 0.0075 0.0707 0.1135
Mycobacterium tuberculosis Probable esterase LipL 0.0075 0.0707 0.1201
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Brugia malayi MH2 domain containing protein 0.0009 0.0026 0.0043
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0037 0.0313 0.3055
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0504 0.0479
Brugia malayi ImpB/MucB/SamB family protein 0.002 0.0141 0.0226
Trypanosoma brucei unspecified product 0.002 0.0141 0.1988
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0037 0.0313 0.0503
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.002 0.0141 0.1988
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0161 0.2276
Trypanosoma brucei importin beta-1 subunit, putative 0.003 0.0241 0.3413
Schistosoma mansoni smad1 5 8 and 0.0009 0.0026 0.0083
Trypanosoma cruzi DNA polymerase kappa, putative 0.002 0.0141 0.1988
Loa Loa (eye worm) hypothetical protein 0.0075 0.0707 0.1135
Entamoeba histolytica hypothetical protein 0.0024 0.0184 0.2492
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0313 0.0908
Trypanosoma brucei unspecified product 0.0014 0.0077 0.1094
Plasmodium vivax importin-beta 2, putative 0.003 0.0241 0.3413
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0037 0.0313 0.0984
Loa Loa (eye worm) hypothetical protein 0.0075 0.0707 0.1135
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Trichomonas vaginalis D-aminoacylase, putative 0.0075 0.0707 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.002 0.0141 0.0441
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0037 0.0313 0.0288
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0022 0.0161 0.2276
Leishmania major hypothetical protein, conserved 0.0075 0.0707 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0037 0.0313 0.4436
Onchocerca volvulus 0.0075 0.0707 0.5
Mycobacterium leprae conserved hypothetical protein 0.0075 0.0707 0.5
Schistosoma mansoni importin beta-1 0.003 0.0241 0.0757
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0024 0.0184 0.0761
Echinococcus granulosus snurportin 1 0.0316 0.3187 1
Mycobacterium tuberculosis Probable lipase LipD 0.0075 0.0707 0.1201
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0141 0.1988

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.6511 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) 4.1475 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) 11.2202 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) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 32.6427 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
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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