Detailed information for compound 261733

Basic information

Technical information
  • TDR Targets ID: 261733
  • Name: 2-[4-[1-(benzenesulfonyl)-5-methylpyrrol-2-yl ]-1,3-thiazol-2-yl]guanidine
  • MW: 361.442 | Formula: C15H15N5O2S2
  • H donors: 2 H acceptors: 3 LogP: 1.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=Nc1scc(n1)c1ccc(n1S(=O)(=O)c1ccccc1)C)N
  • InChi: 1S/C15H15N5O2S2/c1-10-7-8-13(12-9-23-15(18-12)19-14(16)17)20(10)24(21,22)11-5-3-2-4-6-11/h2-9H,1H3,(H4,16,17,18,19)
  • InChiKey: QJYZNWAJESZEPO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[1-(benzenesulfonyl)-5-methyl-pyrrol-2-yl]thiazol-2-yl]guanidine
  • 2-[4-[1-(benzenesulfonyl)-5-methyl-2-pyrrolyl]-2-thiazolyl]guanidine
  • 2-[4-[5-methyl-1-(phenylsulfonyl)pyrrol-2-yl]-1,3-thiazol-2-yl]guanidine
  • 2-[4-(1-besyl-5-methyl-pyrrol-2-yl)thiazol-2-yl]guanidine

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
Brugia malayi hypothetical protein 0.0234 0.1049 0.1035
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2066 1 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0071 0.0033
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0023 0.0024
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1273 0.6125 0.6109
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0074 0.0267 0.0204
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.002 0.002
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0696 0.3304 0.3261
Echinococcus granulosus neuroendocrine convertase 2 0.0091 0.0347 0.0284
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0179 0.0779 0.0741
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.0082 0.0089
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0003 0.0004
Brugia malayi metalloprotease 0.0049 0.0146 0.0131
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.0118 1
Echinococcus multilocularis adam 0.0244 0.1097 0.1039
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0179 0.0779 0.0719
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.0023 0.0025
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.0023 0.0024
Echinococcus granulosus adam 17 protease 0.0074 0.0267 0.0204
Loa Loa (eye worm) hypothetical protein 0.0057 0.0181 0.0166
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2066 1 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.0082 0.0087
Loa Loa (eye worm) hypothetical protein 0.0049 0.0146 0.0131
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1899 0.9184 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0023 0.0025
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2066 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0608 0.0594
Loa Loa (eye worm) fatty acid synthase 0.0024 0.0022 0.0006
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2066 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2066 1 1
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.0031 0.0033
Schistosoma mansoni ADAMTS14 peptidase (M12 family) 0.0049 0.0146 0.0106
Mycobacterium ulcerans thioesterase 0.002 0.0003 0.0004
Echinococcus granulosus integrin beta 2 0.0225 0.1005 0.0947
Loa Loa (eye worm) hypothetical protein 0.0084 0.0315 0.03
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0023 0.0024
Schistosoma mansoni integrin alpha 0.0152 0.0649 0.0611
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0215 0.0954 0.1038
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2066 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0215 0.0954 0.0713
Loa Loa (eye worm) integrin beta-2 0.0304 0.139 0.1377
Loa Loa (eye worm) hypothetical protein 0.0074 0.0267 0.0252
Echinococcus granulosus disintegrin and metalloproteinase 0.0074 0.0267 0.0204
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.0215 0.0954 0.094
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2066 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0215 0.0954 0.0713
Schistosoma mansoni furin-1 (S08 family) 0.0063 0.0211 0.0171
Loa Loa (eye worm) endoprotease bli-4 0.0144 0.0608 0.0594
Brugia malayi ribonucleotide reductase 2 0.0215 0.0954 0.094
Brugia malayi angiogenesis inhibito 0.0105 0.0416 0.0401
Echinococcus multilocularis integrin alpha ps 0.0068 0.0238 0.0175
Loa Loa (eye worm) angiogenesis inhibito 0.0049 0.0146 0.0131
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0088 0.0332 0.027
Loa Loa (eye worm) metalloprotease 0.0049 0.0146 0.0131
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0231 0.1036 0.0999
Brugia malayi Kelch motif family protein 0.0046 0.013 0.0115
Schistosoma mansoni apoptosis regulator bax 0.0056 0.0176 0.0136
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0215 0.0954 0.0896
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0046 0.013 0.0115
Mycobacterium ulcerans polyketide synthase 0.0024 0.0023 0.0025
Brugia malayi ADAM-TS Spacer 1 family protein 0.0105 0.0416 0.0401
Echinococcus multilocularis 0.0116 0.0472 0.041
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.0082 0.0087
Echinococcus granulosus integrin alpha 3 0.0117 0.0475 0.0413
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.0129 0.0114
Mycobacterium leprae conserved hypothetical protein 0.0167 0.072 0.0784
Echinococcus granulosus furin 0.0144 0.0608 0.0547
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0144 0.0608 0.057
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2066 1 1
Echinococcus multilocularis Furin 1 0.0034 0.0071 0.0006
Loa Loa (eye worm) hypothetical protein 0.0041 0.0104 0.0089
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0071 0.0033
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.002 0.002
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.0023 0.0025
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2066 1 1
Brugia malayi Integrin alpha pat-2 precursor 0.0152 0.0649 0.0635
Echinococcus granulosus Furin 1 0.0034 0.0071 0.0006
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0683 0.3241 0.3528
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0215 0.0954 0.0713
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0583 0.2751 0.1987
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0215 0.0954 0.0713
Echinococcus multilocularis integrin alpha 3 0.0117 0.0475 0.0413
Loa Loa (eye worm) hypothetical protein 0.012 0.0489 0.0474
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.0015 0.0015
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0215 0.0954 0.1038
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0696 0.3304 0.3261
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0031 0.0033
Brugia malayi celfurPC protein 0.0116 0.0472 0.0458
Brugia malayi Integrin beta pat-3 precursor 0.0304 0.139 0.1377
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0215 0.0954 0.0713
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.0023 0.0008
Schistosoma mansoni dihydroceramide desaturase 0.0074 0.0267 0.0227
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.0031 0.0033
Echinococcus multilocularis neuroendocrine convertase 2 0.0091 0.0347 0.0284
Loa Loa (eye worm) apoptosis regulator protein 0.0056 0.0176 0.0161
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0215 0.0954 0.0896
Loa Loa (eye worm) hypothetical protein 0.0105 0.0416 0.0401
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0034 0.0071 0.003
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0071 0.0033
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0056 0.0176 0.0112
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.0031 0.0032
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.0215 0.0954 0.0927
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0088 0.0332 0.027
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0115 0.0468 0.0453
Loa Loa (eye worm) reprolysin 0.0179 0.0779 0.0765
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0179 0.0779 0.0741
Echinococcus granulosus integrin alpha ps 0.0068 0.0238 0.0175
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2066 1 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1899 0.9184 1
Schistosoma mansoni integrin alpha-ps 0.0068 0.0238 0.0198
Loa Loa (eye worm) hypothetical protein 0.0179 0.0779 0.0765
Loa Loa (eye worm) hypothetical protein 0.0033 0.0065 0.0049
Loa Loa (eye worm) hypothetical protein 0.0055 0.0174 0.0159
Schistosoma mansoni integrin beta subunit 0.0179 0.0779 0.0742
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0071 0.0033
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1899 0.9184 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0234 0.1049 0.1012
Mycobacterium ulcerans thioesterase TesA 0.002 0.0003 0.0004
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0056 0.0176 0.0161
Mycobacterium ulcerans transcriptional regulator NrdR 0.0167 0.072 0.0784
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.0031 0.0033
Brugia malayi ADAMTS-like protease 0.0105 0.0416 0.0401
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0003 0.0002
Loa Loa (eye worm) proprotein convertase 2 0.0034 0.0071 0.0055
Schistosoma mansoni integrin alpha-ps 0.0036 0.0078 0.0038
Loa Loa (eye worm) hypothetical protein 0.0115 0.0468 0.0453
Brugia malayi Reprolysin 0.0105 0.0417 0.0402
Loa Loa (eye worm) hypothetical protein 0.0056 0.0176 0.0161
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0071 0.0033
Echinococcus multilocularis disintegrin and metalloproteinase 0.0074 0.0267 0.0204
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0215 0.0954 0.0917
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0023 0.0025
Loa Loa (eye worm) hypothetical protein 0.0105 0.0416 0.0401
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0167 0.072 0.0782
Mycobacterium ulcerans polyketide synthase 0.0026 0.0031 0.0033
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0056 0.0176 0.0112
Schistosoma mansoni hypothetical protein 0.0033 0.0065 0.0024
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0074 0.0267 0.0204
Brugia malayi Disintegrin family protein 0.0074 0.0267 0.0252
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2066 1 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0091 0.0347 0.0332
Brugia malayi endoprotease bli-4 precursor 0.0144 0.0608 0.0594
Schistosoma mansoni hypothetical protein 0.0056 0.0176 0.0136
Echinococcus multilocularis integrin beta 2 0.0225 0.1005 0.0947
Onchocerca volvulus 0.0042 0.0111 0.9285
Echinococcus multilocularis integrin alpha ps 0.0068 0.0238 0.0175
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit beta 0.0073 0.026 0.0283
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1899 0.9184 1
Echinococcus granulosus adam 0.0244 0.1097 0.1039
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1899 0.9184 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0078 0.0063
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (BETA CHAIN) NRDF (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R2F PROTEIN) 0.0073 0.026 0.0283
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0215 0.0954 0.0713
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.0023 0.0025
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0088 0.0332 0.0319
Schistosoma mansoni hypothetical protein 0.0056 0.0176 0.0136
Brugia malayi hypothetical protein 0.0046 0.013 0.0115
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0056 0.0176 0.0136
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0215 0.0954 0.0252
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0034 0.0071 0.0033
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.0031 0.0032
Brugia malayi proprotein convertase 2 0.0091 0.0347 0.0332
Loa Loa (eye worm) integrin alpha pat-2 0.0235 0.1052 0.1039
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.0031 0.0033
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.0023 0.0025
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0088 0.0332 0.0319
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0179 0.0779 0.0719
Giardia lamblia High cysteine membrane protein Group 2 0.0054 0.0166 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.013 0.0115
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.0031 0.0032
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.0082 0.0089
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2066 1 1
Schistosoma mansoni hypothetical protein 0.0056 0.0176 0.0136

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 uM Inhibitory activity against dog gastric proton-pump enzyme H+/K+ ATPase ChEMBL. 2153817
Inhibition (binding) = 91 % Percent inhibition of gastric proton-pump enzyme H+/K+ ATPase was determined at 50 uM ChEMBL. 2153817

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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