Detailed information for compound 1452402

Basic information

Technical information
  • TDR Targets ID: 1452402
  • Name: 2-chloro-4-[(6-ethyl-5-methyl-[1,2,4]triazolo [5,1-b]pyrimidin-7-yl)amino]benzonitrile
  • MW: 312.757 | Formula: C15H13ClN6
  • H donors: 1 H acceptors: 4 LogP: 3.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1c(C)nc2n(c1Nc1ccc(c(c1)Cl)C#N)ncn2
  • InChi: 1S/C15H13ClN6/c1-3-12-9(2)20-15-18-8-19-22(15)14(12)21-11-5-4-10(7-17)13(16)6-11/h4-6,8,21H,3H2,1-2H3
  • InChiKey: ONEPMQZKSLDLFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • SMR000007706
  • MLS000075463
  • ZINC04898068
  • ASN 07102717
  • 2-Chloro-4-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium tuberculosis Probable aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Trichomonas vaginalis acetylornithine aminotransferase, putative Get druggable targets OG5_128068 All targets in OG5_128068
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans second version of adenosylmethionine-8-amino-7-oxononanoate aminotransferase Get druggable targets OG5_128068 All targets in OG5_128068
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA Get druggable targets OG5_128068 All targets in OG5_128068
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_128068 All targets in OG5_128068
Candida albicans adenosylmethionine-8-amino-7-oxononanoate aminotransferase similar to that found in bacteria Get druggable targets OG5_128068 All targets in OG5_128068
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Mycobacterium leprae Probable 4-aminobutyrate aminotransferase GabT (GAMMA-AMINO-N-BUTYRATE TRANSAMINASE) (GABA TRANSAMINASE) (GLUTAMATE:SUCCINIC SEM Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 437 aa 397 aa 28.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0473 0.0686
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0137 0.0198
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0184 0.6095 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0184 0.6095 1
Echinococcus granulosus Aminotransferase class III 0.0026 0.0094 0.0136
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8677 1
Brugia malayi Bromodomain containing protein 0.0091 0.2551 0.2862
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1258 0.1823
Plasmodium vivax SET domain protein, putative 0.0036 0.0473 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1258 0.1823
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0184 0.6095 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.1062 0.1174
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0094 0.0136
Brugia malayi hypothetical protein 0.0148 0.4737 0.541
Echinococcus multilocularis Aminotransferase class III 0.0026 0.0094 0.0136
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0026 0.0094 0.0136
Brugia malayi Pre-SET motif family protein 0.0251 0.8677 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1258 0.1401
Schistosoma mansoni hypothetical protein 0.0205 0.6897 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.2011 0.2916
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0753 0.1091
Mycobacterium ulcerans hypothetical protein 0.0184 0.6095 1
Schistosoma mansoni hypothetical protein 0.0025 0.0049 0.0071
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0026 0.0094 0.5
Plasmodium falciparum ornithine aminotransferase 0.0026 0.0094 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.2354 0.2672
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0422 0.0612
Brugia malayi Pre-SET motif family protein 0.0036 0.0473 0.0442
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.1847 0.2677
Echinococcus granulosus ornithine aminotransferase 0.0026 0.0094 0.0136
Brugia malayi PHD-finger family protein 0.003 0.0245 0.0177
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0473 0.0686
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0473 0.0686
Loa Loa (eye worm) hypothetical protein 0.0148 0.4737 0.5434
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0473 1
Echinococcus multilocularis ornithine aminotransferase 0.0026 0.0094 0.0136
Echinococcus multilocularis geminin 0.0205 0.6897 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0137 0.0198
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0137 0.0198
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0753 0.1091
Onchocerca volvulus Huntingtin homolog 0.0148 0.4737 0.4476
Schistosoma mansoni hypothetical protein 0.0205 0.6897 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.4737 0.5434
Loa Loa (eye worm) hypothetical protein 0.0046 0.0865 0.0946
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0026 0.0094 0.5
Echinococcus granulosus geminin 0.0205 0.6897 1
Brugia malayi Bromodomain containing protein 0.0046 0.0862 0.0895
Onchocerca volvulus Huntingtin homolog 0.0148 0.4737 0.4476
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1258 0.1823
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.1847 0.2677
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1258 0.1823
Mycobacterium tuberculosis Probable aminotransferase 0.0184 0.6095 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0974 0.1072

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 10.45 uM PubChem BioAssay. Mycobacterium tuberculosis BioA enzyme inhibitor Measured in Biochemical System Using Plate Reader - 2163-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 6.5131 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) 7.3753 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 35.4813 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) 79.4328 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
Potency (binding) 100 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (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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