Detailed information for compound 231444

Basic information

Technical information
  • TDR Targets ID: 231444
  • Name: N-benzyl-2-chloro-N-(3,5-dichlorophenyl)-4-(t rifluoromethyl)pyrimidine-5-carboxamide
  • MW: 460.664 | Formula: C19H11Cl3F3N3O
  • H donors: 0 H acceptors: 3 LogP: 5.85 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc(Cl)cc(c1)N(C(=O)c1cnc(nc1C(F)(F)F)Cl)Cc1ccccc1
  • InChi: 1S/C19H11Cl3F3N3O/c20-12-6-13(21)8-14(7-12)28(10-11-4-2-1-3-5-11)17(29)15-9-26-18(22)27-16(15)19(23,24)25/h1-9H,10H2
  • InChiKey: OPTIOIOLPFOMBK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide
  • 2-chloro-N-(3,5-dichlorophenyl)-N-(phenylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
  • 2-chloro-N-(3,5-dichlorophenyl)-N-(phenylmethyl)-4-(trifluoromethyl)-5-pyrimidinecarboxamide
  • N-(benzyl)-2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens activating transcription factor 1 Starlite/ChEMBL References
Homo sapiens nuclear factor of kappa light polypeptide gene enhancer in B-cells 1 Starlite/ChEMBL 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
Echinococcus granulosus nuclear factor of activated T cells 5 0.0089 0.1143 0.3174
Schistosoma mansoni hypothetical protein 0.0039 0.0351 0.125
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0351 0.0685
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.007 0.0844 0.2344
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0069 0.082 0.1633
Loa Loa (eye worm) hypothetical protein 0.0031 0.0219 0.0442
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0219 0.0419
Echinococcus granulosus intermediate filament protein 0.0031 0.0219 0.0608
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0567 0.1121
Schistosoma mansoni integrin beta subunit 0.0193 0.2805 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Echinococcus granulosus lamin dm0 0.0031 0.0219 0.0608
Echinococcus granulosus transcription factor Dp 1 0.004 0.0356 0.099
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0109 0.5
Loa Loa (eye worm) hypothetical protein 0.0058 0.0643 0.1296
Brugia malayi hypothetical protein 0.005 0.0516 0.1019
Loa Loa (eye worm) CYP4Cod1 0.0018 0.0013 0.0026
Echinococcus multilocularis GPCR, family 2 0.0018 0.0012 0.0033
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0567 0.1574
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0069 0.082 0.9707
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0567 0.1574
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0314 0.4742 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0643 0.1275
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0012 0.0033
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0024 0.0109 0.0204
Loa Loa (eye worm) cytochrome P450 family protein 0.003 0.0204 0.0412
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0567 0.1574
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0219 0.0442
Loa Loa (eye worm) kelch domain-containing protein family protein 0.005 0.0516 0.104
Loa Loa (eye worm) hypothetical protein 0.0264 0.3942 0.7948
Treponema pallidum fructose-bisphosphate aldolase 0.0642 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0351 0.0707
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0012 0.0033
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.0109 0.1194
Brugia malayi Integrin beta pat-3 precursor 0.0327 0.4959 1
Brugia malayi cyclic AMP-response element binding protein 1 gamma 1, putative 0.0264 0.3942 0.7943
Echinococcus granulosus GPCR family 2 0.0018 0.0012 0.0033
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0012 0.0033
Giardia lamblia Fructose-bisphosphate aldolase 0.0642 1 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0012 0.0042
Loa Loa (eye worm) hypothetical protein 0.0018 0.0012 0.0024
Echinococcus granulosus integrin beta 2 0.0243 0.3601 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0567 0.202
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.082 1
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.1105 0.221
Loa Loa (eye worm) hypothetical protein 0.0031 0.021 0.0423
Echinococcus multilocularis musashi 0.0031 0.0219 0.0608
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0567 0.1574
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0069 0.082 0.2276
Onchocerca volvulus 0.0087 0.1105 0.238
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0013 0.0026
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.007 0.0844 0.1586
Schistosoma mansoni lamin 0.0031 0.0219 0.0781
Brugia malayi Cytochrome P450 family protein 0.0018 0.0013 0.0002
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0012 0.0042
Brugia malayi Cytochrome P450 family protein 0.0018 0.0013 0.0002
Echinococcus multilocularis lamin 0.0031 0.0219 0.0608
Brugia malayi Cytochrome P450 family protein 0.003 0.0204 0.0389
Schistosoma mansoni intermediate filament proteins 0.0031 0.0219 0.0781
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.082 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0089 0.1143 0.3174
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.007 0.0844 0.2344
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0069 0.082 0.2276
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.1105 0.3939
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0642 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0844 0.1757
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0314 0.4742 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.1105 0.3068
Brugia malayi Kelch motif family protein 0.005 0.0516 0.1019
Toxoplasma gondii aldehyde dehydrogenase 0.007 0.0844 1
Echinococcus granulosus lamin 0.0031 0.0219 0.0608
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0069 0.082 0.0718
Loa Loa (eye worm) hypothetical protein 0.0087 0.1105 0.2228
Echinococcus multilocularis integrin beta 2 0.0243 0.3601 1
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0.0109 0.5
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0.0109 0.5
Echinococcus multilocularis lamin dm0 0.0031 0.0219 0.0608
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.007 0.0844 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0844 0.1757
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0567 0.202
Loa Loa (eye worm) integrin beta-2 0.0327 0.4959 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0024 0.0109 0.0204
Schistosoma mansoni hypothetical protein 0.0018 0.0012 0.0042
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Echinococcus multilocularis transcription factor Dp 1 0.004 0.0356 0.099
Schistosoma mansoni hypothetical protein 0.0018 0.0012 0.0042
Loa Loa (eye worm) hypothetical protein 0.005 0.0516 0.104
Mycobacterium ulcerans aldehyde dehydrogenase 0.007 0.0844 0.1757
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0069 0.082 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0643 0.1296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0567 0.202
Onchocerca volvulus 0.0264 0.3942 1
Leishmania major phosphopantetheinyl transferase-like protein 0.0024 0.0109 0.1159
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0069 0.082 0.2922
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Schistosoma mansoni lamin 0.0031 0.0219 0.0781
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0567 0.1143
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0642 1 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0219 0.0442
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0314 0.4742 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0018 0.0013 0.0026
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.1105 0.3068
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0024 0.0109 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0844 0.3009
Brugia malayi intermediate filament protein 0.0031 0.0219 0.0419
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0012 0.0033
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0012 0.0024
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0643 0.1275
Schistosoma mansoni aldehyde dehydrogenase 0.007 0.0844 0.3009
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0069 0.082 0.1653

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.7 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor ChEMBL. 9484492
IC50 (binding) = 2.7 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1 ChEMBL. 9484492
IC50 (binding) = 2.7 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with an Nuclear factor kappa B transcription factor ChEMBL. 9484492
IC50 (binding) = 2.7 uM In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1 ChEMBL. 9484492

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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