Detailed information for compound 1403894

Basic information

Technical information
  • TDR Targets ID: 1403894
  • Name: N-[(4-methylcyclohexylidene)amino]-2-phenylac etamide
  • MW: 244.332 | Formula: C15H20N2O
  • H donors: 1 H acceptors: 1 LogP: 2.57 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CC/C(=N/NC(=O)Cc2ccccc2)/CC1
  • InChi: 1S/C15H20N2O/c1-12-7-9-14(10-8-12)16-17-15(18)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,17,18)/b16-14-
  • InChiKey: QTVKZGCBRFBFPS-PEZBUJJGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(4-methylcyclohexylidene)amino]-2-phenyl-acetamide
  • N-[(4-methylcyclohexylidene)amino]-2-phenyl-ethanamide
  • MLS000518962
  • SMR000129382

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Mycobacterium ulcerans aldehyde dehydrogenase 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 japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Schistosoma mansoni aldehyde dehydrogenase 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 Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1218 0.5
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0949 0.413
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0901 0.3921
Brugia malayi beta-lactamase family protein 0.0043 0.1218 0.1394
Loa Loa (eye worm) hypothetical protein 0.0043 0.1218 0.1394
Onchocerca volvulus 0.0043 0.1218 0.0297
Mycobacterium leprae Probable lipase LipE 0.0043 0.1218 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.1218 0.1394
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1218 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4864 0.5563
Loa Loa (eye worm) beta-lactamase 0.0043 0.1218 0.1394
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1218 0.53
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2299 1
Brugia malayi beta-lactamase family protein 0.0043 0.1218 0.1394
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1218 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2299 0.1274
Brugia malayi Pre-SET motif family protein 0.0251 0.8743 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1218 0.1394
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1218 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.9701 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2299 1
Brugia malayi beta-lactamase 0.0043 0.1218 0.1394
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2299 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1218 0.53
Loa Loa (eye worm) hypothetical protein 0.0043 0.1218 0.1394
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0949 0.413
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1218 0.53
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1218 0.1394
Loa Loa (eye worm) hypothetical protein 0.0036 0.0949 0.1086
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2299 1
Brugia malayi MH2 domain containing protein 0.0144 0.4864 0.5563
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 0.413
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4864 0.5563
Brugia malayi Pre-SET motif family protein 0.0036 0.0949 0.1086
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2299 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8743 1
Onchocerca volvulus 0.0043 0.1218 0.0297
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0949 0.413
Onchocerca volvulus 0.0043 0.1218 0.0297
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2299 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1218 0.1394
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2299 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1218 0.53
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 0.413
Loa Loa (eye worm) hypothetical protein 0.0043 0.1218 0.1394
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1218 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1218 0.1394
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0949 0.413
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2299 1
Toxoplasma gondii ABC1 family protein 0.0043 0.1218 0.1993
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0949 0.413
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2299 1

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-cyp2c9 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-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) 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) = 25.11886432 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
Potency (functional) = 0.0224 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) 0.1042 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) 0.8913 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) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 3.6964 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) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.