Detailed information for compound 1417759

Basic information

Technical information
  • TDR Targets ID: 1417759
  • Name: N-cyclopropyl-N-[1-(4-fluorophenyl)-2-[(4-flu orophenyl)methylamino]-2-oxoethyl]thiadiazole -4-carboxamide
  • MW: 428.455 | Formula: C21H18F2N4O2S
  • H donors: 1 H acceptors: 4 LogP: 3.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)CNC(=O)C(N(C(=O)c1csnn1)C1CC1)c1ccc(cc1)F
  • InChi: 1S/C21H18F2N4O2S/c22-15-5-1-13(2-6-15)11-24-20(28)19(14-3-7-16(23)8-4-14)27(17-9-10-17)21(29)18-12-30-26-25-18/h1-8,12,17,19H,9-11H2,(H,24,28)
  • InChiKey: STECAWKFMZDTHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclopropyl-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl]thiadiazole-4-carboxamide
  • N-cyclopropyl-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-4-thiadiazolecarboxamide
  • N-cyclopropyl-N-[2-[(4-fluorobenzyl)amino]-1-(4-fluorophenyl)-2-keto-ethyl]thiadiazole-4-carboxamide
  • N-cyclopropyl-N-[1-(4-fluorophenyl)-2-[(4-fluorophenyl)methylamino]-2-oxo-ethyl]-1,2,3-thiadiazole-4-carboxamide
  • ASN 06567137

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

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 Smad4 0.0026 0.0163 0.054
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0163 0.0163
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0297 0.5
Brugia malayi MH1 domain containing protein 0.0058 0.0545 0.0545
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0349 1
Echinococcus multilocularis smad 0.0058 0.0545 0.1804
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0058 0.0545 0.1804
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 0.2203 0.2203
Brugia malayi hypothetical protein 0.0025 0.0158 0.0158
Schistosoma mansoni smad1 5 8 and 0.0058 0.0545 0.1804
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0514 0.1701
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0158 1
Echinococcus multilocularis tar DNA binding protein 0.0197 0.2203 0.7287
Schistosoma mansoni hypothetical protein 0.0265 0.3023 1
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0158 0.3406
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0338 0.3889 1
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2203 0.7287
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2203 0.7287
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2203 0.7287
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0514 0.0514
Brugia malayi hypothetical protein 0.0265 0.3023 0.3023
Schistosoma mansoni hypothetical protein 0.005 0.0451 0.149
Loa Loa (eye worm) inositol-1 0.0041 0.0349 0.0349
Echinococcus granulosus GPCR family 2 0.005 0.0451 0.149
Echinococcus granulosus mothers against decapentaplegic 2 0.0026 0.0163 0.054
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0059 0.0196
Brugia malayi Inositol-1 0.0041 0.0349 0.0349
Brugia malayi RNA binding protein 0.0197 0.2203 0.2203
Echinococcus granulosus tar DNA binding protein 0.0197 0.2203 0.7287
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0349 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0514 0.1701
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.0451 0.149
Brugia malayi MH2 domain containing protein 0.0058 0.0545 0.0545
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0059 0.0196
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2203 0.7287
Entamoeba histolytica hypothetical protein 0.0096 0.1002 0.1845
Trichomonas vaginalis inositol monophosphatase, putative 0.0041 0.0349 0.5
Entamoeba histolytica hypothetical protein 0.0265 0.3023 0.7555
Schistosoma mansoni Smad4 0.0058 0.0545 0.1804
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0158 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0849 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.1143 0.1143
Loa Loa (eye worm) MH1 domain-containing protein 0.0058 0.0545 0.0545
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0017 0.0059 0.0196
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0041 0.0349 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0514 0.1701
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0026 0.0163 0.0756
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0265 0.3023 1
Schistosoma mansoni smad 0.0058 0.0545 0.1804
Brugia malayi isocitrate dehydrogenase 0.0017 0.0059 0.0059
Brugia malayi MH2 domain containing protein 0.0026 0.0163 0.0163
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0349 1
Loa Loa (eye worm) hypothetical protein 0.0158 0.1739 0.1739
Entamoeba histolytica hypothetical protein 0.0265 0.3023 0.7555
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0058 0.0545 0.1804
Giardia lamblia DNA repair protein RAD52 0.0338 0.3889 0.5
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0096 0.1002 0.1845
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0514 0.1701
Brugia malayi RNA recognition motif domain containing protein 0.0197 0.2203 0.2203
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0297 1
Loa Loa (eye worm) Smad1 0.0058 0.0545 0.0545
Brugia malayi MH2 domain containing protein 0.0058 0.0545 0.0545
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2203 0.7287
Entamoeba histolytica hypothetical protein 0.0265 0.3023 0.7555
Echinococcus granulosus mothers against decapentaplegic 6 0.0026 0.0163 0.054
Brugia malayi MH1 domain containing protein 0.0058 0.0545 0.0545
Loa Loa (eye worm) TAR-binding protein 0.0197 0.2203 0.2203
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0158 0.3406
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0158 0.1739 0.1739
Brugia malayi MH1 domain containing protein 0.0032 0.0236 0.0236
Schistosoma mansoni hypothetical protein 0.005 0.0451 0.149
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0514 0.1701
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0514 0.1701
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0349 1
Brugia malayi Isocitrate dehydrogenase 0.0017 0.0059 0.0059
Echinococcus granulosus TGF beta signal transducer SmadC 0.0058 0.0545 0.1804
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0514 0.0514
Loa Loa (eye worm) hypothetical protein 0.0025 0.0158 0.0158
Echinococcus multilocularis mothers against decapentaplegic 5 0.0058 0.0545 0.1804
Echinococcus multilocularis GPCR, family 2 0.005 0.0451 0.149
Schistosoma mansoni transcription factor LCR-F1 0.0265 0.3023 1
Leishmania major hypothetical protein, conserved 0.0025 0.0158 0.3406
Echinococcus granulosus smad 0.0058 0.0545 0.1804
Schistosoma mansoni inositol monophosphatase 0.0041 0.0349 0.1154
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0349 0.1154
Echinococcus multilocularis Smad4 0.0058 0.0545 0.1804
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0158 0.1739 0.1739
Loa Loa (eye worm) nuclear factor I 0.0032 0.0236 0.0236
Brugia malayi MH1 domain containing protein 0.0032 0.0236 0.0236
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0017 0.0059 0.0196
Loa Loa (eye worm) RNA binding protein 0.0197 0.2203 0.2203
Echinococcus granulosus mothers against decapentaplegic 5 0.0058 0.0545 0.1804
Loa Loa (eye worm) MH2 domain-containing protein 0.0058 0.0545 0.0545
Schistosoma mansoni Smad4 0.0026 0.0163 0.054
Loa Loa (eye worm) hypothetical protein 0.0032 0.0236 0.0236
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.0451 0.149
Loa Loa (eye worm) hypothetical protein 0.005 0.0451 0.0451
Brugia malayi TAR-binding protein 0.0197 0.2203 0.2203
Schistosoma mansoni hypothetical protein 0.005 0.0451 0.149
Schistosoma mansoni smad1 5 8 and 0.0058 0.0545 0.1804
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.0451 0.149
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0349 0.1154
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.0451 0.0451
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0158 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0514 0.1701
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0017 0.0059 0.0196
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0163 0.0163
Brugia malayi latrophilin 2 splice variant baaae 0.0108 0.1143 0.1143
Loa Loa (eye worm) isocitrate dehydrogenase 0.0017 0.0059 0.0059
Schistosoma mansoni smad1 5 8 and 0.0058 0.0545 0.1804
Echinococcus multilocularis isocitrate dehydrogenase 0.0017 0.0059 0.0196
Brugia malayi Latrophilin receptor protein 2 0.005 0.0451 0.0451
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0193 0.2157 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0017 0.0059 0.0196
Schistosoma mansoni hypothetical protein 0.0108 0.1143 0.378
Schistosoma mansoni inositol monophosphatase 0.0041 0.0349 0.1154
Echinococcus multilocularis mothers against decapentaplegic 2 0.0026 0.0163 0.054
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0349 0.5
Echinococcus multilocularis mothers against decapentaplegic 6 0.0026 0.0163 0.054
Loa Loa (eye worm) hypothetical protein 0.0026 0.0163 0.0163
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0349 1
Brugia malayi Smad1 0.0058 0.0545 0.0545
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0265 0.3023 1
Loa Loa (eye worm) transcription factor SMAD2 0.0849 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.0451 0.0451
Loa Loa (eye worm) hypothetical protein 0.0193 0.2157 0.2157
Brugia malayi mothers against decapentaplegic homolog 3 0.0026 0.0163 0.0163
Schistosoma mansoni smad 0.0026 0.0163 0.054
Echinococcus granulosus Smad4 0.0058 0.0545 0.1804
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0158 0.3406
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0158 0.3406
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0349 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0158 0.1739 0.1739
Brugia malayi hypothetical protein 0.0016 0.005 0.005
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.0451 0.149
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0041 0.0349 0.5
Entamoeba histolytica hypothetical protein 0.0265 0.3023 0.7555
Brugia malayi N-terminal motif family protein 0.0193 0.2157 0.2157
Schistosoma mansoni hypothetical protein 0.005 0.0451 0.149

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 15.8489 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 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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