Detailed information for compound 1400496

Basic information

Technical information
  • TDR Targets ID: 1400496
  • Name: N-(4-Fluorophenyl)-5-methyl-4,5-dihydro-1,3-t hiazol-2-amine
  • MW: 210.271 | Formula: C10H11FN2S
  • H donors: 1 H acceptors: 0 LogP: 2.26 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CN=C(S1)Nc1ccc(cc1)F
  • InChi: 1S/C10H11FN2S/c1-7-6-12-10(14-7)13-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
  • InChiKey: QAZPKSKUOOWBMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-fluorophenyl)-5-methyl-4,5-dihydrothiazol-2-amine
  • (4-fluorophenyl)-(5-methyl-4,5-dihydrothiazol-2-yl)amine
  • DivK1c_001085
  • T5308517
  • AG-389/32205006
  • N-(4-fluorophenyl)-N-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)amine
  • MLS001034021
  • SMR000385889
  • Maybridge1_002333
  • CDS1_000045

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Rattus norvegicus Thioredoxin reductase 1, cytoplasmic Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00384 thioredoxin reductase (NADPH) [EC1.8.1.9], putative Get druggable targets OG5_126785 All targets in OG5_126785
Babesia bovis thiodoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium berghei glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi Thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei gambiense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma congolense trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Neospora caninum MGC84926 protein, related Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma cruzi trypanothione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania donovani trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium falciparum glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania major trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus multilocularis thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Loa Loa (eye worm) thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium hominis thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Candida albicans similar to S. cerevisiae GLR1 (YPL091W) glutathione oxidoreductase Get druggable targets OG5_126785 All targets in OG5_126785
Echinococcus granulosus thioredoxin glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Brugia malayi glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania infantum trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Toxoplasma gondii thioredoxin reductase Get druggable targets OG5_126785 All targets in OG5_126785
Trypanosoma brucei trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Cryptosporidium parvum thioredoxin reductase 1 Get druggable targets OG5_126785 All targets in OG5_126785
Theileria parva thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania mexicana trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium knowlesi glutathione reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Leishmania braziliensis trypanothione reductase Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium vivax thioredoxin reductase, putative Get druggable targets OG5_126785 All targets in OG5_126785
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Neospora caninum Glutathione reductase, related Get druggable targets OG5_126785 All targets in OG5_126785
Plasmodium yoelii glutathione reductase Get druggable targets OG5_126785 All targets in OG5_126785
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, point mutation,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.3 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 460 aa 25.4 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.6 %
Leishmania infantum acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 518 aa 24.9 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.7 %
Plasmodium berghei dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 539 aa 22.3 %
Neospora caninum hypothetical protein Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.0 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast Thioredoxin reductase 1, cytoplasmic   499 aa 506 aa 23.7 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.5 %
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 454 aa 25.3 %
Plasmodium berghei dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 26.9 %
Plasmodium falciparum thioredoxin reductase Thioredoxin reductase 1, cytoplasmic   499 aa 511 aa 45.2 %
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.3 %
Toxoplasma gondii NADPH-glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 529 aa 31.8 %
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II Thioredoxin reductase 1, cytoplasmic   499 aa 448 aa 27.2 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 540 aa 23.3 %
Leishmania braziliensis acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 22.8 %
Leishmania donovani acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 497 aa 24.1 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, apicoplast, putative Thioredoxin reductase 1, cytoplasmic   499 aa 519 aa 23.7 %
Plasmodium yoelii dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 465 aa 27.5 %
Neospora caninum Dihydrolipoyl dehydrogenase (EC 1.8.1.4), related Thioredoxin reductase 1, cytoplasmic   499 aa 464 aa 24.8 %
Plasmodium knowlesi dihydrolipoyl dehydrogenase, mitochondrial, putative Thioredoxin reductase 1, cytoplasmic   499 aa 462 aa 25.8 %
Trypanosoma brucei gambiense dihydrolipoamide dehydrogenase, putative,acetoin dehydrogenase e3 component, putative Thioredoxin reductase 1, cytoplasmic   499 aa 491 aa 23.2 %
Leishmania donovani dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 490 aa 23.5 %
Plasmodium falciparum glutathione reductase Thioredoxin reductase 1, cytoplasmic   499 aa 500 aa 32.2 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, point mutation Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.3 %
Leishmania braziliensis 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 450 aa 25.6 %
Leishmania infantum dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 466 aa 20.6 %
Neospora caninum glutathione reductase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 32.7 %
Trypanosoma congolense dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.2 %
Leishmania mexicana 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 452 aa 25.7 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 489 aa 22.9 %
Trypanosoma brucei dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 492 aa 23.4 %
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative Thioredoxin reductase 1, cytoplasmic   499 aa 483 aa 23.0 %
Leishmania braziliensis dihydrolipoamide dehydrogenase Thioredoxin reductase 1, cytoplasmic   499 aa 488 aa 21.9 %
Onchocerca volvulus Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 57.3 %
Leishmania mexicana acetoin dehydrogenase e3 component-like protein Thioredoxin reductase 1, cytoplasmic   499 aa 499 aa 24.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0068 0.0076
Trypanosoma brucei trypanothione reductase 0.0057 0.0155 0.0099
Loa Loa (eye worm) glutathione reductase 0.0057 0.0155 0.0174
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1424 0.8918 1
Leishmania major trypanothione reductase 0.0057 0.0155 0.0099
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.1424 0.8918 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.0717 0.4324
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.0155 0.0099
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.0076
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.0155 0.0099
Trichomonas vaginalis esterase, putative 0.0043 0.0068 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0068 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.0624 0.3704
Loa Loa (eye worm) beta-lactamase 0.0043 0.0068 0.0076
Mycobacterium ulcerans hypothetical protein 0.0043 0.0068 0.5
Loa Loa (eye worm) hypothetical protein 0.1424 0.8918 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.1424 0.8918 1
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1424 0.8918 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.0076
Echinococcus granulosus family S10 non peptidase ue S10 family 0.1284 0.8016 0.898
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.0624 0.3704
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0098 0.011
Echinococcus multilocularis lysosomal protective protein 0.1424 0.8918 0.8911
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.1424 0.8918 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0098 0.011
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.1284 0.8016 0.8002
Loa Loa (eye worm) hypothetical protein 0.0048 0.0098 0.011
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.0717 0.4324
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.1424 0.8918 1
Brugia malayi beta-lactamase 0.0043 0.0068 0.0076
Brugia malayi beta-lactamase family protein 0.0043 0.0068 0.0076
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.0155 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.0624 0.3704
Plasmodium falciparum thioredoxin reductase 0.0057 0.0155 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.0076
Echinococcus granulosus geminin 0.0164 0.0838 0.0871
Toxoplasma gondii thioredoxin reductase 0.0057 0.0155 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1569 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.0624 0.3704
Echinococcus granulosus lysosomal protective protein 0.1424 0.8918 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0068 0.5
Plasmodium vivax glutathione reductase, putative 0.0057 0.0155 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.1424 0.8918 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.0717 0.4324
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.0155 0.0581
Schistosoma mansoni hypothetical protein 0.0164 0.0838 0.094
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0068 0.5
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.0155 0.0174
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0098 0.011
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0068 0.5
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0141 0.0691 0.0775
Schistosoma mansoni hypothetical protein 0.0164 0.0838 0.094
Brugia malayi glutathione reductase 0.0057 0.0155 0.0174
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.0076
Echinococcus multilocularis geminin 0.0164 0.0838 0.0776
Mycobacterium ulcerans lipase LipD 0.0043 0.0068 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.0155 0.0088
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.1424 0.8918 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.1424 0.8918 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0068 0.0076
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0068 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0068 0.0076
Brugia malayi Thioredoxin reductase 0.0057 0.0155 0.0174
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0068 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1424 0.8918 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1424 0.8918 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.0717 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0068 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0068 0.0076
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.013 0.0624 0.8565
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0068 0.0076
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.0624 0.3704
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.1424 0.8918 1
Mycobacterium tuberculosis Probable reductase 0.013 0.0624 0.3704
Mycobacterium ulcerans beta-lactamase 0.0043 0.0068 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.0076
Loa Loa (eye worm) hypothetical protein 0.0043 0.0068 0.0076
Plasmodium falciparum glutathione reductase 0.0057 0.0155 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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.
 
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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