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
Mycobacterium tuberculosis Probable reductase 0.013 0.3351 0.3288
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0025 0.0383 0.2991
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.013 0.3351 0.3288
Plasmodium falciparum glutathione reductase 0.0057 0.1279 1
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.002 0.0222 0.1033
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0012 0.00000000015439 0.0000000012075
Echinococcus granulosus bloom syndrome protein 0.0029 0.0482 0.0884
Plasmodium falciparum glutathione reductase 0.002 0.0222 0.1733
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0145 0.3763 0.3721
Loa Loa (eye worm) glutaminase 0.033 0.9013 0.9013
Trichomonas vaginalis DNA helicase recq, putative 0.0029 0.0482 0.0429
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.002 0.0222 0.1033
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0892 0.1634
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.0222 0.1033
Schistosoma mansoni hypothetical protein 0.0043 0.0892 0.0989
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0048 0.0087
Loa Loa (eye worm) RecQ helicase 0.0029 0.0482 0.0482
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0523 0.4093
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0523 0.3593
Loa Loa (eye worm) thioredoxin reductase 0.0057 0.1279 0.1279
Treponema pallidum NADH oxidase 0.002 0.0222 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 0.3795 0.3795
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0145 0.3763 0.067
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.002 0.0222 0.1033
Echinococcus multilocularis bloom syndrome protein 0.0029 0.0482 0.0884
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0048 0.0087
Loa Loa (eye worm) glutathione reductase 0.0057 0.1279 0.1279
Schistosoma mansoni blooms syndrome DNA helicase 0.0023 0.0309 0.0343
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0523 0.289
Schistosoma mansoni glutaminase 0.033 0.9013 1
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0356 0.9739 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.002 0.0222 0.1733
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0347 0.9499 0.9748
Echinococcus multilocularis geminin 0.0205 0.5458 1
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
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0222 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0057 0.1279 1
Brugia malayi Bloom's syndrome protein homolog 0.0029 0.0482 0.0482
Leishmania major dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.002 0.0222 0.0406
Loa Loa (eye worm) glutaminase 2 0.033 0.9013 0.9013
Mycobacterium ulcerans two component transcriptional regulator 0.0356 0.9739 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.002 0.0222 0.1033
Trypanosoma cruzi trypanothione reductase, putative 0.0057 0.1279 1
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.0523 0.4093
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3745 0.3745
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0356 0.9739 1
Trypanosoma cruzi trypanothione reductase, putative 0.002 0.0222 0.1033
Trypanosoma brucei trypanothione reductase 0.0057 0.1279 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Trichomonas vaginalis DNA helicase recq1, putative 0.0029 0.0482 0.0429
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.002 0.0222 0.005
Loa Loa (eye worm) hypothetical protein 0.0365 1 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.002 0.0222 0.1733
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0892 0.1634
Echinococcus granulosus geminin 0.0205 0.5458 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0347 0.9499 0.9748
Plasmodium falciparum thioredoxin reductase 0.002 0.0222 0.1733
Echinococcus multilocularis thioredoxin glutathione reductase 0.0057 0.1279 0.2343
Mycobacterium tuberculosis Putative ferredoxin reductase 0.013 0.3351 0.3288
Loa Loa (eye worm) hypothetical protein 0.003 0.0523 0.0523
Giardia lamblia NADH oxidase lateral transfer candidate 0.002 0.0222 1
Mycobacterium ulcerans hypothetical protein 0.0347 0.9499 0.9748
Schistosoma mansoni hypothetical protein 0.0014 0.0048 0.0053
Leishmania major trypanothione reductase 0.0057 0.1279 1
Toxoplasma gondii thioredoxin reductase 0.0057 0.1279 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0015 0.0073 0.0073
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.002 0.0222 0.1033
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.0523 0.3593
Brugia malayi hypothetical protein 0.0043 0.0892 0.0892
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.002 0.0222 0.0406
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0057 0.1279 0.1111
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3745 0.3745
Schistosoma mansoni hypothetical protein 0.0205 0.5458 0.6056
Trichomonas vaginalis glutathione reductase, putative 0.002 0.0222 0.0137
Brugia malayi glutaminase DH11.1 0.033 0.9013 0.9013
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0523 0.4093
Trichomonas vaginalis mercuric reductase, putative 0.002 0.0222 0.0137
Brugia malayi hypothetical protein 0.003 0.0523 0.0523
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0145 0.3763 0.3721
Mycobacterium ulcerans glutaminase 0.033 0.9013 0.9237
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.002 0.0222 0.0222
Echinococcus granulosus thioredoxin glutathione reductase 0.0057 0.1279 0.2343
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Brugia malayi Thioredoxin reductase 0.0057 0.1279 0.1279
Leishmania major dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0015 0.0073 0.0073
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.0523 0.3593
Leishmania major acetoin dehydrogenase e3 component-like protein 0.002 0.0222 0.1033
Brugia malayi hypothetical protein 0.002 0.0218 0.0218
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.002 0.0222 0.005
Plasmodium falciparum thioredoxin reductase 0.0057 0.1279 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.002 0.0222 0.5
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0356 0.9739 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0347 0.9499 0.9748
Trichomonas vaginalis glutaminase, putative 0.033 0.9013 1
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0347 0.9499 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.002 0.0222 0.1733
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0347 0.9499 0.9748
Toxoplasma gondii NADPH-glutathione reductase 0.002 0.0222 0.1733
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.002 0.0222 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.3745 0.3745
Mycobacterium tuberculosis Probable oxidoreductase 0.0145 0.3763 0.3721
Onchocerca volvulus 0.0365 1 0.5
Plasmodium vivax glutathione reductase, putative 0.0057 0.1279 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.013 0.3351 0.3288
Leishmania major hypothetical protein, conserved 0.003 0.0523 0.3593
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0347 0.9499 0.9748
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.002 0.0222 0.1033
Brugia malayi glutathione reductase 0.0057 0.1279 0.1279
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.002 0.0222 0.0246
Mycobacterium tuberculosis Probable dehydrogenase 0.013 0.3351 0.3288
Entamoeba histolytica hypothetical protein 0.0043 0.0892 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.002 0.0222 0.1033
Mycobacterium ulcerans putative regulatory protein 0.0347 0.9499 0.9748
Schistosoma mansoni hypothetical protein 0.0205 0.5458 0.6056
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.021 0.164

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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