Detailed information for compound 1415936

Basic information

Technical information
  • TDR Targets ID: 1415936
  • Name: 2,6-bis[(1,5-dimethylpyrazol-4-yl)methylidene ]cyclohexan-1-one
  • MW: 310.393 | Formula: C18H22N4O
  • H donors: 0 H acceptors: 3 LogP: 2.48 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1/C(=C/c2cnn(c2C)C)/CCC/C/1=C\c1cnn(c1C)C
  • InChi: 1S/C18H22N4O/c1-12-16(10-19-21(12)3)8-14-6-5-7-15(18(14)23)9-17-11-20-22(4)13(17)2/h8-11H,5-7H2,1-4H3/b14-8+,15-9+
  • InChiKey: POYKOUXGSGTAEI-VOMDNODZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2E,6E)-2,6-bis[(1,5-dimethylpyrazol-4-yl)methylidene]cyclohexan-1-one
  • 2,6-bis[(1,5-dimethylpyrazol-4-yl)methylene]cyclohexan-1-one
  • (2E,6E)-2,6-bis[(1,5-dimethylpyrazol-4-yl)methylene]cyclohexan-1-one
  • (2E,6E)-2,6-bis[(1,5-dimethyl-4-pyrazolyl)methylene]-1-cyclohexanone
  • 2,6-bis[(1,5-dimethyl-4-pyrazolyl)methylene]-1-cyclohexanone
  • SMR000159959
  • AK-968/41169753
  • ZINC04501428
  • 2,6-bis[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]cyclohexanone
  • MLS000324958

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus cytochrome b5 reductase 4 0.0064 0.0589 0.0589
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0564 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0564 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0516 0.0516
Entamoeba histolytica type A flavoprotein, putative 0.0216 0.3443 0.5
Loa Loa (eye worm) hypothetical protein 0.0465 0.8138 0.8138
Echinococcus granulosus cytochrome b5 reductase 4 0.0064 0.0589 0.0589
Schistosoma mansoni cytochrome P450 reductase 0.0564 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0564 1 1
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0216 0.3443 0.3033
Leishmania major p450 reductase, putative 0.0564 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0216 0.3443 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0564 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0157 0.0157
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.1712 0.1712
Loa Loa (eye worm) hypothetical protein 0.0093 0.1141 0.1141
Loa Loa (eye worm) FAD binding domain-containing protein 0.0348 0.5938 0.5938
Echinococcus granulosus muscleblind protein 0.018 0.278 0.278
Trypanosoma cruzi Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative 0.0216 0.3443 0.3033
Schistosoma mansoni NADH-cytochrome B5 reductase 0.0064 0.0589 0.0589
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0113 0.1516 0.1516
Toxoplasma gondii flavodoxin domain-containing protein 0.028 0.4651 1
Loa Loa (eye worm) serotonin transporter b 0.0093 0.1141 0.1141
Chlamydia trachomatis sulfite reductase 0.0348 0.5938 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.05 0.8793 0.86
Loa Loa (eye worm) FAD binding domain-containing protein 0.0564 1 1
Echinococcus granulosus serotonin transporter 0.0093 0.1141 0.1141
Echinococcus multilocularis methionine synthase reductase 0.0348 0.5938 0.5938
Treponema pallidum flavodoxin 0.0216 0.3443 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0564 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0763 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0338 0.5746 0.5746
Trypanosoma cruzi NADPH--cytochrome P450 reductase, putative 0.0216 0.3443 0.3033
Echinococcus granulosus NADH cytochrome b5 reductase 3 0.0064 0.0589 0.0589
Brugia malayi FAD binding domain containing protein 0.0564 1 1
Loa Loa (eye worm) hypothetical protein 0.0465 0.8138 0.8138
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0763 0.0763
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0564 1 1
Schistosoma mansoni cytochrome B5 0.0064 0.0589 0.0589
Onchocerca volvulus 0.0093 0.1141 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0338 0.5746 0.5746
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0564 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0113 0.1516 0.1516
Treponema pallidum sodium- and chloride- dependent transporter 0.0093 0.1141 0.1932
Loa Loa (eye worm) hypothetical protein 0.0093 0.1141 0.1141
Entamoeba histolytica type A flavoprotein, putative 0.0216 0.3443 0.5
Loa Loa (eye worm) cytochrome b5 reductase 4 0.0064 0.0589 0.0589
Loa Loa (eye worm) norepinephrine transporter 0.0093 0.1141 0.1141
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0348 0.5938 0.5938
Entamoeba histolytica type A flavoprotein, putative 0.0216 0.3443 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0124 0.1712 0.1712
Schistosoma mansoni hypothetical protein 0.0041 0.0157 0.0157
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0216 0.3443 0.2398
Trypanosoma cruzi p450 reductase, putative 0.0564 1 1
Giardia lamblia Nitric oxide synthase, inducible 0.05 0.8793 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0763 0.0185
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0763 0.0763
Loa Loa (eye worm) flavodoxin family protein 0.0216 0.3443 0.3443
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0564 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0216 0.3443 0.2398
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0763 0.0185
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0564 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.278 0.278
Schistosoma mansoni NADPH flavin oxidoreductase 0.0284 0.4731 0.4731
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0763 0.0185
Trypanosoma brucei S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0216 0.3443 0.3033
Brugia malayi flavodoxin family protein 0.0216 0.3443 0.3443
Plasmodium vivax hypothetical protein, conserved 0.0216 0.3443 0.3033
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0564 1 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.1141 0.1141
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0516 0.0516
Brugia malayi diaphorase 0.0064 0.0589 0.0589
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0564 1 1
Loa Loa (eye worm) hypothetical protein 0.0338 0.5746 0.5746
Plasmodium falciparum S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative 0.0216 0.3443 0.3033
Loa Loa (eye worm) solute carrier family 6 member 4 0.0093 0.1141 0.1141
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0564 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0564 1 1
Leishmania major cytochrome P450 reductase, putative 0.05 0.8793 0.8717
Schistosoma mansoni diflavin oxidoreductase 0.028 0.4651 0.4651
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0216 0.3443 0.2398
Echinococcus multilocularis muscleblind protein 1 0.018 0.278 0.278
Echinococcus multilocularis serotonin transporter 0.0093 0.1141 0.1141
Loa Loa (eye worm) hypothetical protein 0.0338 0.5746 0.5746
Echinococcus multilocularis muscleblind protein 0.018 0.278 0.278
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0516 0.0516
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0564 1 1
Trichomonas vaginalis NADPH cytochrome P450, putative 0.0216 0.3443 0.2398
Loa Loa (eye worm) diaphorase 0.0064 0.0589 0.0589
Plasmodium vivax flavodoxin domain containing protein 0.05 0.8793 0.8717
Entamoeba histolytica type A flavoprotein, putative 0.0216 0.3443 0.5
Loa Loa (eye worm) hypothetical protein 0.0564 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.278 0.278
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0113 0.1516 0.1516
Toxoplasma gondii flavodoxin domain-containing protein 0.028 0.4651 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0113 0.1516 0.1516
Leishmania major hypothetical protein, conserved 0.0216 0.3443 0.3033
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0763 0.0763
Loa Loa (eye worm) hypothetical protein 0.0041 0.0157 0.0157
Brugia malayi Cytochrome b5-like Heme/Steroid binding domain containing protein 0.0064 0.0589 0.0589
Schistosoma mansoni sodium/chloride dependent transporter 0.0093 0.1141 0.1141
Schistosoma mansoni amine GPCR 0.0376 0.6464 0.6464
Loa Loa (eye worm) hypothetical protein 0.006 0.0516 0.0516
Trichomonas vaginalis sulfite reductase, putative 0.0564 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0763 0.0185
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0093 0.1141 0.1141
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0093 0.1141 0.1141
Echinococcus multilocularis NADH cytochrome b5 reductase 3 0.0064 0.0589 0.0589
Plasmodium falciparum NADPH--cytochrome P450 reductase, putative 0.0216 0.3443 0.3033
Brugia malayi FAD binding domain containing protein 0.0348 0.5938 0.5938
Loa Loa (eye worm) hypothetical protein 0.0098 0.1234 0.1234
Echinococcus granulosus methionine synthase reductase 0.0348 0.5938 0.5938
Brugia malayi Muscleblind-like protein 0.018 0.278 0.278
Echinococcus multilocularis cytochrome b5 reductase 4 0.0064 0.0589 0.0589
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0763 0.0763
Giardia lamblia Hypothetical protein 0.05 0.8793 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0763 0.0428
Plasmodium falciparum nitric oxide synthase, putative 0.0564 1 1

Activities

Activity type Activity value Assay description Source 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference
Potency (binding) = 50.1187 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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