Detailed information for compound 1374238

Basic information

Technical information
  • TDR Targets ID: 1374238
  • Name: 4-(4-chlorophenyl)-1-[(3-methylphenyl)methyl] -2-oxopyridine-3-carbonitrile
  • MW: 334.799 | Formula: C20H15ClN2O
  • H donors: 0 H acceptors: 2 LogP: 3.98 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(ccn(c1=O)Cc1cccc(c1)C)c1ccc(cc1)Cl
  • InChi: 1S/C20H15ClN2O/c1-14-3-2-4-15(11-14)13-23-10-9-18(19(12-22)20(23)24)16-5-7-17(21)8-6-16/h2-11H,13H2,1H3
  • InChiKey: LSWOCCZFZORIIT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-chlorophenyl)-1-[(3-methylphenyl)methyl]-2-oxo-pyridine-3-carbonitrile
  • 4-(4-chlorophenyl)-1-[(3-methylphenyl)methyl]-2-oxo-3-pyridinecarbonitrile
  • 4-(4-chlorophenyl)-2-keto-1-(3-methylbenzyl)nicotinonitrile
  • 8M-527S
  • MLS000327070
  • 4-(4-chlorophenyl)-1-(3-methylbenzyl)-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
  • Oprea1_140656
  • ZINC01401919
  • SMR000179633

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
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 diuretic hormone 44 receptor GPRdih2 0.0147 0.298 0.5166
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0084 0.1592 0.276
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0055 0.0951 1
Brugia malayi MH1 domain containing protein 0.0017 0.0097 0.0097
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0017 0.0097 0.0168
Loa Loa (eye worm) MH2 domain-containing protein 0.0243 0.5104 0.5104
Loa Loa (eye worm) latrophilin receptor protein 2 0.0147 0.298 0.298
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0122 0.0212
Brugia malayi MH2 domain containing protein 0.0017 0.0097 0.0097
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.1592 0.5
Echinococcus granulosus tar DNA binding protein 0.0274 0.5768 1
Loa Loa (eye worm) TAR-binding protein 0.0274 0.5768 0.5768
Echinococcus multilocularis smad 0.0017 0.0097 0.0168
Loa Loa (eye worm) Smad1 0.0017 0.0097 0.0097
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0055 0.0951 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0122 0.0212
Loa Loa (eye worm) hypothetical protein 0.0465 1 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0122 0.0212
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.1592 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0017 0.0097 0.0097
Brugia malayi latrophilin 2 splice variant baaae 0.0318 0.6751 0.6751
Schistosoma mansoni smad1 5 8 and 0.0017 0.0097 0.0143
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0465 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0243 0.5104 0.5104
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.3593 0.3593
Echinococcus granulosus TGF beta signal transducer SmadC 0.0017 0.0097 0.0168
Schistosoma mansoni smad1 5 8 and 0.0017 0.0097 0.0143
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0867 0.5064
Brugia malayi Smad1 0.0017 0.0097 0.0097
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0055 0.0951 0.4744
Brugia malayi Calcitonin receptor-like protein seb-1 0.0465 1 1
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0772 0.5
Brugia malayi MH1 domain containing protein 0.0017 0.0097 0.0097
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.3485 0.6042
Echinococcus multilocularis mothers against decapentaplegic 5 0.0017 0.0097 0.0168
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0147 0.298 0.5166
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0122 0.5
Brugia malayi MH2 domain containing protein 0.0243 0.5104 0.5104
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0084 0.1592 1
Echinococcus multilocularis tar DNA binding protein 0.0274 0.5768 1
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0122 0.0122
Echinococcus granulosus GPCR family 2 0.0147 0.298 0.5166
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0084 0.1592 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0274 0.5768 0.5768
Brugia malayi MH2 domain containing protein 0.0017 0.0097 0.0097
Schistosoma mansoni hypothetical protein 0.0147 0.298 0.4414
Schistosoma mansoni hypothetical protein 0.0147 0.298 0.4414
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.3593 0.623
Schistosoma mansoni tar DNA-binding protein 0.0274 0.5768 0.8544
Brugia malayi Probable ClpP-like protease 0.0084 0.1592 0.1592
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0017 0.0097 0.0143
Schistosoma mansoni tar DNA-binding protein 0.0274 0.5768 0.8544
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0084 0.1592 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0122 0.0122
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0122 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0084 0.1592 1
Loa Loa (eye worm) RNA binding protein 0.0274 0.5768 0.5768
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0084 0.1592 0.276
Schistosoma mansoni tar DNA-binding protein 0.0274 0.5768 0.8544
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0772 0.5
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0867 0.5
Schistosoma mansoni smad 0.0017 0.0097 0.0143
Schistosoma mansoni hypothetical protein 0.0147 0.298 0.4414
Onchocerca volvulus 0.0012 0 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0772 0.442
Brugia malayi TAR-binding protein 0.0274 0.5768 0.5768
Echinococcus granulosus smad 0.0017 0.0097 0.0168
Brugia malayi Latrophilin receptor protein 2 0.0147 0.298 0.298
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0867 0.5064
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0084 0.1592 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0867 0.1502
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.1592 0.5
Toxoplasma gondii hypothetical protein 0.0029 0.0372 0.1698
Echinococcus granulosus Smad4 0.0017 0.0097 0.0168
Brugia malayi isocitrate dehydrogenase 0.0018 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.0147 0.298 0.298
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0122 0.0181
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.3593 0.5323
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0029 0.0372 0.1698
Schistosoma mansoni hypothetical protein 0.0147 0.298 0.4414
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0029 0.0372 0.1698
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0122 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0055 0.0951 0.1648
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0122 0.0212
Schistosoma mansoni tar DNA-binding protein 0.0274 0.5768 0.8544
Schistosoma mansoni hypothetical protein 0.0318 0.6751 1
Brugia malayi RNA recognition motif domain containing protein 0.0274 0.5768 0.5768
Echinococcus multilocularis GPCR, family 2 0.0147 0.298 0.5166
Schistosoma mansoni smad1 5 8 and 0.0017 0.0097 0.0143
Schistosoma mansoni tar DNA-binding protein 0.0274 0.5768 0.8544
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0084 0.1592 0.1592
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0122 0.0212
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0147 0.298 0.5166
Echinococcus granulosus peptidase Clp S14 family 0.0055 0.0951 0.1648
Loa Loa (eye worm) acetyltransferase 0.0175 0.3593 0.3593
Brugia malayi RNA binding protein 0.0274 0.5768 0.5768
Schistosoma mansoni peptidase Clp (S14 family) 0.0084 0.1592 0.2358
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0122 0.0212
Schistosoma mansoni Smad4 0.0017 0.0097 0.0143
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0867 0.5064
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0084 0.1592 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0084 0.1592 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0017 0.0097 0.0168
Loa Loa (eye worm) hypothetical protein 0.0318 0.6751 0.6751
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0122 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0084 0.1592 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0147 0.298 0.298
Loa Loa (eye worm) MH1 domain-containing protein 0.0017 0.0097 0.0097
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0147 0.298 0.5166
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0867 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0122 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus multilocularis Smad4 0.0017 0.0097 0.0168

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.2213 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 10.4179 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 Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.