Detailed information for compound 1672127

Basic information

Technical information
  • TDR Targets ID: 1672127
  • Name: (6E)-2-(dimethylaminomethyl)-6-[(4-methoxyphe nyl)methylidene]cyclohexan-1-one hydrochlorid e
  • MW: 309.831 | Formula: C17H24ClNO2
  • H donors: 0 H acceptors: 1 LogP: 3.84 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C/1\CCCC(C1=O)CN(C)C.Cl
  • InChi: 1S/C17H23NO2.ClH/c1-18(2)12-15-6-4-5-14(17(15)19)11-13-7-9-16(20-3)10-8-13;/h7-11,15H,4-6,12H2,1-3H3;1H/b14-11+;
  • InChiKey: TUQSDJUBHONAPY-JHGYPSGKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (6E)-2-(dimethylaminomethyl)-6-[(4-methoxyphenyl)methylene]cyclohexan-1-one hydrochloride
  • (6E)-2-(dimethylaminomethyl)-6-[(4-methoxyphenyl)methylene]-1-cyclohexanone hydrochloride
  • (6E)-2-(dimethylaminomethyl)-6-p-anisylidene-cyclohexan-1-one hydrochloride
  • NSC670687

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 dihydrolipoamide dehydrogenase 0.002 0.0222 0.0406
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0347 0.9499 0.9748
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.3763 0.3721
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.1279 0.1279
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0523 0.4093
Plasmodium falciparum thioredoxin reductase 0.0057 0.1279 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.002 0.0222 0.1033
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0523 0.4093
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.3351 0.3288
Toxoplasma gondii NADPH-glutathione reductase 0.002 0.0222 0.1733
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.3351 0.3288
Mycobacterium ulcerans two component transcriptional regulator 0.0356 0.9739 1
Schistosoma mansoni hypothetical protein 0.0043 0.0892 0.0989
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.002 0.0222 0.1033
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0015 0.0073 0.0073
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0015 0.0073 0.0073
Schistosoma mansoni hypothetical protein 0.0205 0.5458 0.6056
Loa Loa (eye worm) RecQ helicase 0.0029 0.0482 0.0482
Trypanosoma cruzi trypanothione reductase, putative 0.002 0.0222 0.1033
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.002 0.0222 0.1733
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.013 0.3351 0.3288
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0892 0.0989
Mycobacterium ulcerans hypothetical protein 0.0347 0.9499 0.9748
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0523 0.4093
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0383 0.2991
Leishmania major trypanothione reductase 0.0057 0.1279 1
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.002 0.0222 0.005
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0892 0.1634
Leishmania major dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.002 0.0222 0.1733
Leishmania major hypothetical protein, conserved 0.003 0.0523 0.3593
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.0482 0.0482
Loa Loa (eye worm) glutaminase 2 0.033 0.9013 0.9013
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.0222 0.0406
Brugia malayi hypothetical protein 0.0043 0.0892 0.0892
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0222 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5458 0.6056
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Leishmania major acetoin dehydrogenase e3 component-like protein 0.002 0.0222 0.1033
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.3351 0.3288
Echinococcus multilocularis geminin 0.0205 0.5458 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.0482 0.0429
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.002 0.0222 0.1033
Leishmania major dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0222 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0523 0.3593
Brugia malayi Thioredoxin reductase 0.0057 0.1279 0.1279
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0523 0.3593
Mycobacterium ulcerans putative regulatory protein 0.0347 0.9499 0.9748
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Loa Loa (eye worm) glutaminase 0.033 0.9013 0.9013
Schistosoma mansoni hypothetical protein 0.0014 0.0048 0.0053
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0048 0.0087
Mycobacterium ulcerans glutaminase 0.033 0.9013 0.9237
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0347 0.9499 0.9748
Loa Loa (eye worm) hypothetical protein 0.0146 0.3795 0.3795
Echinococcus granulosus geminin 0.0205 0.5458 1
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0356 0.9739 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0523 0.0523
Plasmodium falciparum glutathione reductase 0.0057 0.1279 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.002 0.0222 0.1033
Toxoplasma gondii thioredoxin reductase 0.0057 0.1279 1
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0347 0.9499 1
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.1279 1
Schistosoma mansoni glutaminase 0.033 0.9013 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.1279 0.2343
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.021 0.164
Giardia lamblia NADH oxidase lateral transfer candidate 0.002 0.0222 1
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.1279 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.0482 0.0429
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Trypanosoma brucei trypanothione reductase 0.0057 0.1279 1
Echinococcus multilocularis bloom syndrome protein 0.0029 0.0482 0.0884
Brugia malayi hypothetical protein 0.002 0.0218 0.0218
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0347 0.9499 0.9748
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.3763 0.3721
Brugia malayi hypothetical protein 0.003 0.0523 0.0523
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0523 0.289
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0222 0.0222
Trichomonas vaginalis mercuric reductase, putative 0.002 0.0222 0.0137
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0048 0.0087
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3745 0.3745
Trichomonas vaginalis glutaminase, putative 0.033 0.9013 1
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0309 0.0343
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.00000000015439 0.0000000012075
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0347 0.9499 0.9748
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.002 0.0222 0.1033
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3745 0.3745
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0892 0.1634
Trichomonas vaginalis glutathione reductase, putative 0.002 0.0222 0.0137
Brugia malayi glutaminase DH11.1 0.033 0.9013 0.9013
Plasmodium vivax glutathione reductase, putative 0.0057 0.1279 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.1279 0.2343
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.1279 0.1111
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.3763 0.067
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0523 0.3593
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0356 0.9739 1
Mycobacterium tuberculosis Probable reductase 0.013 0.3351 0.3288
Treponema pallidum NADH oxidase 0.002 0.0222 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.0222 0.0246
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0347 0.9499 0.9748
Onchocerca volvulus 0.0365 1 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.3763 0.3721
Echinococcus granulosus bloom syndrome protein 0.0029 0.0482 0.0884
Brugia malayi MH2 domain containing protein 0.0144 0.3745 0.3745
Brugia malayi glutathione reductase 0.0057 0.1279 0.1279
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0356 0.9739 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.002 0.0222 0.1733
Plasmodium falciparum glutathione reductase 0.002 0.0222 0.1733
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0222 0.5
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.3351 0.3288
Loa Loa (eye worm) glutathione reductase 0.0057 0.1279 0.1279
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.002 0.0222 0.005
Plasmodium falciparum thioredoxin reductase 0.002 0.0222 0.1733
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.0222 0.1033
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.0222 0.1033

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.209 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.64 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.597 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.592 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.529 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.44 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.362 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -5.113 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.827 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.78 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) 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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