Detailed information for compound 1420536

Basic information

Technical information
  • TDR Targets ID: 1420536
  • Name: 6-(4-chlorophenyl)-N,N-dimethyl-3-propan-2-yl -1,2,4-triazin-5-amine
  • MW: 276.765 | Formula: C14H17ClN4
  • H donors: 0 H acceptors: 3 LogP: 3.1 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1nnc(nc1N(C)C)C(C)C
  • InChi: 1S/C14H17ClN4/c1-9(2)13-16-14(19(3)4)12(17-18-13)10-5-7-11(15)8-6-10/h5-9H,1-4H3
  • InChiKey: KDQRMYOLNICFSJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(4-chlorophenyl)-3-isopropyl-N,N-dimethyl-1,2,4-triazin-5-amine
  • [6-(4-chlorophenyl)-3-isopropyl-1,2,4-triazin-5-yl]-dimethyl-amine
  • MLS000545035
  • SMR000163399
  • ZINC06995558

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis GPCR, family 2 0.0404 0.3095 0.867
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0319 0.2425 1
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0319 0.2425 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1889 0.1889
Schistosoma mansoni Isocitrate dehydrogenase [NAD] subunit gamma mitochondrial 0.0039 0.0205 0.0302
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0195 0.1445 0.6372
Echinococcus multilocularis isocitrate dehydrogenase (NAD+) 0.0039 0.0205 0.0575
Loa Loa (eye worm) hypothetical protein 0.0404 0.3095 0.3095
Leishmania major isocitrate dehydrogenase, putative 0.0039 0.0205 0.0847
Schistosoma mansoni hypothetical protein 0.0404 0.3095 0.4548
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0319 0.2425 0.6794
Schistosoma mansoni tar DNA-binding protein 0.0464 0.357 0.5246
Loa Loa (eye worm) hypothetical protein 0.0872 0.6804 0.6804
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0464 0.357 0.357
Echinococcus granulosus GPCR family 2 0.0404 0.3095 0.867
Toxoplasma gondii isocitrate dehydrogenase 0.0319 0.2425 1
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0054 0.0327 0.0915
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0054 0.0327 0.0327
Loa Loa (eye worm) apoptosis regulator protein 0.0054 0.0327 0.0327
Loa Loa (eye worm) hypothetical protein 0.1276 1 1
Echinococcus granulosus tar DNA binding protein 0.0464 0.357 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0319 0.2425 0.6794
Brugia malayi N-terminal motif family protein 0.0195 0.1445 0.1445
Loa Loa (eye worm) hypothetical protein 0.0039 0.0205 0.0205
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0184 0.0515
Schistosoma mansoni hypothetical protein 0.0054 0.0327 0.048
Loa Loa (eye worm) hypothetical protein 0.0257 0.1933 0.1933
Brugia malayi RNA recognition motif domain containing protein 0.0464 0.357 0.357
Schistosoma mansoni tar DNA-binding protein 0.0464 0.357 0.5246
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0404 0.3095 0.867
Wolbachia endosymbiont of Brugia malayi isocitrate dehydrogenase 0.0039 0.0205 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0319 0.2425 0.6794
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0184 0.027
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0054 0.0327 0.0915
Schistosoma mansoni unc-13 (munc13) 0.0039 0.0205 0.0302
Brugia malayi latrophilin 2 splice variant baaae 0.0872 0.6804 0.6804
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0319 0.2425 1
Echinococcus granulosus isocitrate dehydrogenase NAD 0.0039 0.0205 0.0575
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0319 0.2425 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2163 1
Brugia malayi RNA binding protein 0.0464 0.357 0.357
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1276 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.1889 0.1889
Schistosoma mansoni hypothetical protein 0.0404 0.3095 0.4548
Brugia malayi Pre-SET motif family protein 0.0036 0.0184 0.0184
Loa Loa (eye worm) RNA binding protein 0.0464 0.357 0.357
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0054 0.0327 0.0915
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0404 0.3095 0.867
Schistosoma mansoni tar DNA-binding protein 0.0464 0.357 0.5246
Schistosoma mansoni hypothetical protein 0.0404 0.3095 0.4548
Onchocerca volvulus 0.0286 0.2163 1
Schistosoma mansoni hypothetical protein 0.0404 0.3095 0.4548
Entamoeba histolytica tartrate dehydrogenase, putative 0.0039 0.0205 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0404 0.3095 0.3095
Mycobacterium ulcerans 3-isopropylmalate dehydrogenase 0.0039 0.0205 1
Schistosoma mansoni tar DNA-binding protein 0.0464 0.357 0.5246
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0184 0.027
Echinococcus multilocularis tar DNA binding protein 0.0464 0.357 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0184 0.027
Toxoplasma gondii isocitrate dehydrogenase 0.0319 0.2425 1
Brugia malayi Isocitrate dehydrogenase subunit gamma, mitochondrial precursor 0.0039 0.0205 0.0205
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0054 0.0327 0.0915
Brugia malayi Cytochrome P450 family protein 0.0059 0.0365 0.0365
Echinococcus granulosus isocitrate dehydrogenase NAD subunit 0.0039 0.0205 0.0575
Echinococcus multilocularis isocitrate dehydrogenase (NAD) subunit 0.0039 0.0205 0.0575
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0404 0.3095 0.867
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0184 0.027
Loa Loa (eye worm) latrophilin receptor protein 2 0.0404 0.3095 0.3095
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0184 0.0515
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0319 0.2425 0.6794
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0319 0.2425 0.5
Schistosoma mansoni tar DNA-binding protein 0.0464 0.357 0.5246
Loa Loa (eye worm) isocitrate dehydrogenase 0.0319 0.2425 0.2425
Brugia malayi photoreceptor-specific nuclear receptor 0.0257 0.1933 0.1933
Brugia malayi Calcitonin receptor-like protein seb-1 0.1276 1 1
Mycobacterium leprae PROBABLE 3-ISOPROPYLMALATE DEHYDROGENASE LEUB (BETA-IPM DEHYDROGENASE) (IMDH) (3-IPM-DH) 0.0039 0.0205 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0184 0.0758
Brugia malayi isocitrate dehydrogenase [NAD] subunit beta, mitochondrial 0.0039 0.0205 0.0205
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0319 0.2425 0.6794
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0319 0.2425 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0173 0.0486
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0319 0.2425 0.3564
Mycobacterium tuberculosis Probable 3-isopropylmalate dehydrogenase LeuB (beta-IPM dehydrogenase) (IMDH) (3-IPM-DH) 0.0039 0.0205 0.0847
Loa Loa (eye worm) TAR-binding protein 0.0464 0.357 0.357
Schistosoma mansoni hypothetical protein 0.0872 0.6804 1
Brugia malayi Isocitrate dehydrogenase 0.0319 0.2425 0.2425
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0319 0.2425 0.6794
Brugia malayi Probable isocitrate dehydrogenase 0.0039 0.0205 0.0205
Loa Loa (eye worm) hypothetical protein 0.0036 0.0184 0.0184
Brugia malayi Probable isocitrate dehydrogenase 0.0039 0.0205 0.0205
Brugia malayi isocitrate dehydrogenase 0.0319 0.2425 0.2425
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0404 0.3095 0.867
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0054 0.0327 0.048
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0184 0.0515
Loa Loa (eye worm) hypothetical protein 0.0054 0.0327 0.0327
Schistosoma mansoni isocitrate dehydrogenase 0.0039 0.0205 0.0302
Schistosoma mansoni hypothetical protein 0.0054 0.0327 0.048
Schistosoma mansoni apoptosis regulator bax 0.0054 0.0327 0.048
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0319 0.2425 1
Brugia malayi isocitrate dehydrogenase [NAD] subunit alpha, mitochondrial 0.0039 0.0205 0.0205
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.0365 0.0365
Loa Loa (eye worm) hypothetical protein 0.0195 0.1445 0.1445
Schistosoma mansoni hypothetical protein 0.0054 0.0327 0.048
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0319 0.2425 1
Loa Loa (eye worm) isocitrate dehydrogenase gamma subunit 0.0039 0.0205 0.0205
Brugia malayi TAR-binding protein 0.0464 0.357 0.357
Brugia malayi Latrophilin receptor protein 2 0.0404 0.3095 0.3095

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 2.511886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 3.981071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 10 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.5012 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) 1.0418 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) 4.609 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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 (binding) = 28.1838 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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