Detailed information for compound 1319166

Basic information

Technical information
  • TDR Targets ID: 1319166
  • Name: 1E-072S
  • MW: 349.817 | Formula: C19H16ClN5
  • H donors: 1 H acceptors: 4 LogP: 4.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(NC(C)C)nc(nc1c1ccc(cc1)Cl)c1cccnc1
  • InChi: 1S/C19H16ClN5/c1-12(2)23-19-16(10-21)17(13-5-7-15(20)8-6-13)24-18(25-19)14-4-3-9-22-11-14/h3-9,11-12H,1-2H3,(H,23,24,25)
  • InChiKey: VCTVOUGMNIDWFR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-chlorophenyl)-6-(propan-2-ylamino)-2-pyridin-3-ylpyrimidine-5-carbonitrile
  • 4-(4-chlorophenyl)-6-(isopropylamino)-2-(3-pyridyl)pyrimidine-5-carbonitrile
  • 4-(4-chlorophenyl)-6-(isopropylamino)-2-(3-pyridyl)-5-pyrimidinecarbonitrile
  • 4-(4-chlorophenyl)-6-(propan-2-ylamino)-2-pyridin-3-yl-pyrimidine-5-carbonitrile
  • Bionet1_000103
  • CDS1_001079
  • DivK1c_002119
  • ZINC01393418

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
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
Loa Loa (eye worm) TAR-binding protein 0.0698 0.3492 0.3492
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0313 0.1245 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0175 0.044 0.1158
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0157 0.0337 0.086
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0175 0.044 0.3277
Brugia malayi Probable ClpP-like protease 0.0313 0.1245 0.121
Plasmodium vivax ataxin-2 like protein, putative 0.015 0.0295 0.207
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0175 0.044 0.1158
Loa Loa (eye worm) hypothetical protein 0.034 0.1403 0.1403
Schistosoma mansoni tar DNA-binding protein 0.0698 0.3492 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0175 0.044 0.3277
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0205 0.0615 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0175 0.044 1
Loa Loa (eye worm) transcription factor SMAD2 0.1564 0.8544 0.8544
Loa Loa (eye worm) hypothetical protein 0.015 0.0295 0.0295
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0175 0.044 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0313 0.1245 0.349
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0157 0.0337 0.086
Plasmodium falciparum ataxin-2 like protein, putative 0.015 0.0295 0.207
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0313 0.1245 0.5
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0175 0.044 1
Schistosoma mansoni tar DNA-binding protein 0.0698 0.3492 1
Echinococcus multilocularis tar DNA binding protein 0.0698 0.3492 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0205 0.0615 0.1667
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0157 0.0337 0.086
Echinococcus multilocularis GPCR, family 2 0.0157 0.0337 0.086
Schistosoma mansoni tar DNA-binding protein 0.0698 0.3492 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0157 0.0337 0.0298
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0313 0.1245 0.349
Loa Loa (eye worm) hypothetical protein 0.0313 0.1245 0.1245
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0175 0.044 0.1158
Brugia malayi Isocitrate dehydrogenase 0.0175 0.044 0.0401
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0175 0.044 1
Schistosoma mansoni hypothetical protein 0.0157 0.0337 0.086
Schistosoma mansoni hypothetical protein 0.0157 0.0337 0.086
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0313 0.1245 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0157 0.0337 0.0337
Schistosoma mansoni hypothetical protein 0.034 0.1403 0.3949
Brugia malayi hypothetical protein 0.015 0.0295 0.0256
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0313 0.1245 1
Brugia malayi Latrophilin receptor protein 2 0.0157 0.0337 0.0298
Echinococcus granulosus GPCR family 2 0.0157 0.0337 0.086
Loa Loa (eye worm) hypothetical protein 0.0157 0.0337 0.0337
Brugia malayi TAR-binding protein 0.0698 0.3492 0.3466
Loa Loa (eye worm) MH2 domain-containing protein 0.1564 0.8544 0.8544
Schistosoma mansoni hypothetical protein 0.0157 0.0337 0.086
Brugia malayi isocitrate dehydrogenase 0.0175 0.044 0.0401
Brugia malayi RNA recognition motif domain containing protein 0.0698 0.3492 0.3466
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0498 0.2322 0.2291
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0313 0.1245 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0175 0.044 0.1158
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0313 0.1245 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0157 0.0337 0.086
Onchocerca volvulus 0.1814 1 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0175 0.044 0.3277
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0313 0.1245 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.015 0.0295 0.207
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0313 0.1245 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0698 0.3492 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0498 0.2322 0.2291
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0175 0.044 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0205 0.0615 1
Brugia malayi RNA binding protein 0.0698 0.3492 0.3466
Brugia malayi latrophilin 2 splice variant baaae 0.034 0.1403 0.1369
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0313 0.1245 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0313 0.1245 0.349
Loa Loa (eye worm) RNA binding protein 0.0698 0.3492 0.3492
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0175 0.044 0.1158
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0498 0.2322 0.2322
Schistosoma mansoni hypothetical protein 0.0157 0.0337 0.086
Echinococcus multilocularis isocitrate dehydrogenase 0.0175 0.044 0.1158
Plasmodium falciparum ataxin-2 like protein, putative 0.015 0.0295 0.207
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0205 0.0615 0.4744
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0313 0.1245 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0175 0.044 0.1158
Loa Loa (eye worm) hypothetical protein 0.0498 0.2322 0.2322
Echinococcus granulosus peptidase Clp S14 family 0.0205 0.0615 0.1667
Loa Loa (eye worm) MH2 domain-containing protein 0.0107 0.004 0.004
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0313 0.1245 0.5
Schistosoma mansoni tar DNA-binding protein 0.0698 0.3492 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0698 0.3492 0.3492
Loa Loa (eye worm) MH1 domain-containing protein 0.0107 0.004 0.004
Toxoplasma gondii isocitrate dehydrogenase 0.0175 0.044 0.3277
Loa Loa (eye worm) isocitrate dehydrogenase 0.0175 0.044 0.044
Brugia malayi MH2 domain containing protein 0.1564 0.8544 0.8539
Loa Loa (eye worm) Smad1 0.0107 0.004 0.004
Echinococcus granulosus tar DNA binding protein 0.0698 0.3492 1
Loa Loa (eye worm) hypothetical protein 0.1814 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 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) 19.9526 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (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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