Detailed information for compound 1274128

Basic information

Technical information
  • TDR Targets ID: 1274128
  • Name: 1-[[5-tert-butyl-2-[(4-fluorophenyl)methyl]py razole-3-carbonyl]amino]-3-methylthiourea
  • MW: 363.453 | Formula: C17H22FN5OS
  • H donors: 2 H acceptors: 2 LogP: 3.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN=C(NNC(=O)c1cc(nn1Cc1ccc(cc1)F)C(C)(C)C)S
  • InChi: 1S/C17H22FN5OS/c1-17(2,3)14-9-13(15(24)20-21-16(25)19-4)23(22-14)10-11-5-7-12(18)8-6-11/h5-9H,10H2,1-4H3,(H,20,24)(H2,19,21,25)
  • InChiKey: FDZODABUMAKJNW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[[5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazole-3-carbonyl]amino]-3-methyl-thiourea
  • 1-[[[5-tert-butyl-2-[(4-fluorophenyl)methyl]-3-pyrazolyl]-oxomethyl]amino]-3-methylthiourea
  • 1-[[5-tert-butyl-2-(4-fluorobenzyl)pyrazole-3-carbonyl]amino]-3-methyl-thiourea
  • 1-[[5-tert-butyl-2-[(4-fluorophenyl)methyl]pyrazol-3-yl]carbonylamino]-3-methyl-thiourea
  • MLS000833949
  • N1-methyl-2-{[3-(tert-butyl)-1-(4-fluorobenzyl)-1H-pyrazol-5-yl]carbonyl}hydrazine-1-carbothioamide
  • SMR000461468
  • ZINC01047873

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0086 0.1048 0.2429
Brugia malayi hypothetical protein 0.0086 0.1048 0.2429
Brugia malayi Doublecortin family protein 0.0086 0.1048 0.2429
Loa Loa (eye worm) doublecortin family protein 0.0086 0.1048 0.2429
Echinococcus granulosus lipoxygenase domain containing protein 0.0086 0.1048 0.1859
Schistosoma mansoni rab6-interacting 0.0086 0.1048 0.182
Schistosoma mansoni loxhd1 0.0086 0.1048 0.182
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0065 0.5
Echinococcus granulosus Polycystic kidney disease protein 0.0086 0.1048 0.1859
Loa Loa (eye worm) hypothetical protein 0.0086 0.1048 0.2429
Trichomonas vaginalis set domain proteins, putative 0.0286 0.5001 0.5
Onchocerca volvulus 0.0286 0.5001 1
Onchocerca volvulus 0.0036 0.0065 0.013
Schistosoma mansoni lipoxygenase 0.0155 0.2417 0.4354
Onchocerca volvulus 0.0086 0.1048 0.2096
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0539 1 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0539 1 0.5
Echinococcus multilocularis lipoxygenase domain containing protein 0.0086 0.1048 0.182
Loa Loa (eye worm) hypothetical protein 0.0036 0.0065 0.0151
Plasmodium falciparum LCCL domain-containing protein 0.0086 0.1048 0.5
Brugia malayi hypothetical protein 0.0086 0.1048 0.2429
Echinococcus multilocularis lipoxygenase domain containing protein 0.0086 0.1048 0.182
Echinococcus granulosus RUN 0.0086 0.1048 0.1859
Schistosoma mansoni lipoxygenase 0.031 0.5468 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0539 1 0.5
Schistosoma mansoni hypothetical protein 0.0086 0.1048 0.182
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0539 1 0.5
Mycobacterium ulcerans isocitrate lyase AceAb 0.0539 1 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0086 0.1048 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.031 0.5468 1
Schistosoma mansoni rab6-interacting 0.0086 0.1048 0.182
Schistosoma mansoni polycystin 1-related 0.0086 0.1048 0.182
Echinococcus multilocularis Polycystic kidney disease protein 0.0086 0.1048 0.182
Brugia malayi Pre-SET motif family protein 0.0251 0.4316 1
Echinococcus multilocularis RUN 0.0086 0.1048 0.182
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.031 0.5468 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0086 0.1048 0.1859
Onchocerca volvulus 0.0086 0.1048 0.2096
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0065 0.0048
Brugia malayi Pre-SET motif family protein 0.0036 0.0065 0.0151
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.4316 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.2239 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8584 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) 10 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) 11.6891 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) 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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