Detailed information for compound 1310966

Basic information

Technical information
  • TDR Targets ID: 1310966
  • Name: 1-(3-chloro-4-methylphenyl)-4,6-dimethyl-2-ox opyridine-3-carbonitrile
  • MW: 272.73 | Formula: C15H13ClN2O
  • H donors: 0 H acceptors: 2 LogP: 3.16 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1c(C)cc(n(c1=O)c1ccc(c(c1)Cl)C)C
  • InChi: 1S/C15H13ClN2O/c1-9-4-5-12(7-14(9)16)18-11(3)6-10(2)13(8-17)15(18)19/h4-7H,1-3H3
  • InChiKey: HZMMKVPICGICMK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(3-chloro-4-methyl-phenyl)-4,6-dimethyl-2-oxo-pyridine-3-carbonitrile
  • 1-(3-chloro-4-methylphenyl)-4,6-dimethyl-2-oxo-3-pyridinecarbonitrile
  • 1-(3-chloro-4-methyl-phenyl)-2-keto-4,6-dimethyl-nicotinonitrile
  • ZINC00531790
  • 1-(3-Chloro-4-methyl-phenyl)-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
  • MLS000033764
  • BAS 06613124
  • TimTec1_008166
  • SMR000013831
  • A3209/0136078

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 2 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01072 ubiquitin thiolesterase [EC3.1.2.15], putative Get druggable targets OG5_127431 All targets in OG5_127431
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum expressed protein Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma congolense ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium hominis ubiquitin specific protease 66 Get druggable targets OG5_127431 All targets in OG5_127431
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei gambiense ubiquitin carboxyl-terminal hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania mexicana ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR015063,Domain of unknown function DUF1873,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum IPR001394,Peptidase C19, ubiquitin carboxyl-terminal hydrolase 2,domain-containing Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania donovani ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania braziliensis ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein Get druggable targets OG5_127431 All targets in OG5_127431
Cryptosporidium parvum ubiquitin C-terminal hydrolase of the cysteine proteinase fold Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 Get druggable targets OG5_127431 All targets in OG5_127431
Candida albicans ubiquitin-specific protease Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus granulosus ubiquitin specific protease 41 Get druggable targets OG5_127431 All targets in OG5_127431
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania infantum ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative Get druggable targets OG5_127431 All targets in OG5_127431
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Ubiquitin carboxyl-terminal hydrolase 8, putative Get druggable targets OG5_127431 All targets in OG5_127431
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative Get druggable targets OG5_127431 All targets in OG5_127431
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127431 All targets in OG5_127431
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Plasmodium falciparum ubiquitin specific protease, putative ubiquitin specific peptidase 2 362 aa 378 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi jmjC domain containing protein 0.0035 0.0031 0.0143
Loa Loa (eye worm) hypothetical protein 0.0043 0.0292 0.1346
Trypanosoma cruzi tyrosine phosphatase, putative 0.0054 0.062 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0992 0.4568
Leishmania major hypothetical protein, conserved 0.0043 0.0292 0.0604
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0739 0.071
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6101 1
Brugia malayi beta-lactamase 0.0043 0.0292 0.1346
Loa Loa (eye worm) hypothetical protein 0.0058 0.0739 0.3405
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.033 0.0082
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0045 0.033 0.054
Onchocerca volvulus 0.0058 0.0739 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.033 0.5318
Brugia malayi hypothetical protein 0.0036 0.0053 0.0243
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0292 0.4716
Trichomonas vaginalis conserved hypothetical protein 0.0187 0.4839 1
Brugia malayi mbt repeat family protein 0.0058 0.0739 0.3405
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0292 0.0262
Loa Loa (eye worm) hypothetical protein 0.005 0.0495 0.2282
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0739 0.3405
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0031 0.0051
Schistosoma mansoni hypothetical protein 0.007 0.1141 0.1114
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0053 0.0022
Loa Loa (eye worm) hypothetical protein 0.0103 0.2171 1
Schistosoma mansoni jumonji domain containing protein 0.0076 0.1313 0.1286
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0361 0.0592
Echinococcus granulosus ubiquitin specific protease 41 0.0045 0.033 0.054
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpB 0.0187 0.4839 1
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0045 0.033 0.4882
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6101 1
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.033 0.0082
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.2171 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0361 0.0592
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0361 0.0331
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0045 0.033 0.1518
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0031 0.0143
Mycobacterium leprae Probable lipase LipE 0.0043 0.0292 0.5
Brugia malayi mbt repeat family protein 0.0058 0.0739 0.3405
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0361 0.0331
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0292 0.1346
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PTPB (protein-tyrosine-phosphatase) (PTPase) 0.0187 0.4839 0.613
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0992 0.1625
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0053 0.0087
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0198 0.0325
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0361 0.1665
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.1141 0.5256
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0292 0.0262
Schistosoma mansoni hypothetical protein 0.0036 0.0053 0.0022
Loa Loa (eye worm) hypothetical protein 0.007 0.1141 0.5256
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0292 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.2171 1
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0739 0.1212
Loa Loa (eye worm) hypothetical protein 0.0043 0.0292 0.1346
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0361 0.1665
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0739 0.071
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0992 0.1625
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0292 0.8868
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0045 0.033 0.054
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0992 0.4568
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0818 0.3768
Loa Loa (eye worm) hypothetical protein 0.0043 0.0292 0.1346
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0992 0.1625
Leishmania major hypothetical protein, unknown function 0.0054 0.062 0.1281
Brugia malayi beta-lactamase family protein 0.0043 0.0292 0.1346
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0361 0.0331
Echinococcus multilocularis ubiquitin specific protease 41 0.0045 0.033 0.054
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0739 0.1212
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0034 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7709 1
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0739 0.1212
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0045 0.033 0.0681
Loa Loa (eye worm) MBCTL1 0.0066 0.0992 0.4568
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0361 0.0592
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0031 0.0051
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0361 0.0592
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.2171 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0045 0.033 0.054
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0992 0.0964
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0045 0.033 0.0299
Entamoeba histolytica hypothetical protein, conserved 0.0054 0.062 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0292 0.0479
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.033 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0045 0.033 0.0082
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0045 0.033 0.054
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.1933 0.3169
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0045 0.033 0.0299
Brugia malayi beta-lactamase family protein 0.0043 0.0292 0.1346
Leishmania major phosphoinositide phosphatase 0.0187 0.4839 1
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0045 0.033 0.5
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0739 1
Brugia malayi jmjC domain containing protein 0.0095 0.1933 0.8904
Loa Loa (eye worm) hypothetical protein 0.0043 0.0292 0.1346
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0292 0.4716
Toxoplasma gondii ABC1 family protein 0.0043 0.0292 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0053 0.0087
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0198 0.0325
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0992 0.1625
Loa Loa (eye worm) beta-lactamase 0.0043 0.0292 0.1346
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.1933 0.3169
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0739 0.1212
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0045 0.033 0.5318
Loa Loa (eye worm) hypothetical protein 0.0043 0.0292 0.1346
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0292 0.1346
Loa Loa (eye worm) hypothetical protein 0.0045 0.033 0.1518
Loa Loa (eye worm) hypothetical protein 0.0043 0.0292 0.1346
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0292 0.0479
Entamoeba histolytica phosphatidylinositol-3,4,5-trisphosphate 3-phosphatase, putative 0.0054 0.062 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0292 0.5
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0739 0.071

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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