Detailed information for compound 1633004

Basic information

Technical information
  • TDR Targets ID: 1633004
  • Name: N-[(3,3-dimethyl-5-oxocyclohexylidene)amino]- 4-phenylbenzamide
  • MW: 334.412 | Formula: C21H22N2O2
  • H donors: 1 H acceptors: 2 LogP: 3.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C/C(=N/NC(=O)c2ccc(cc2)c2ccccc2)/CC(C1)(C)C
  • InChi: 1S/C21H22N2O2/c1-21(2)13-18(12-19(24)14-21)22-23-20(25)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,23,25)/b22-18-
  • InChiKey: BKHPNBVBEOHKGR-PYCFMQQDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3,3-dimethyl-5-oxo-cyclohexylidene)amino]-4-phenyl-benzamide
  • N-[(5-keto-3,3-dimethyl-cyclohexylidene)amino]-4-phenyl-benzamide
  • BAS 00313646
  • Biphenyl-4-carboxylic acid (3,3-dimethyl-5-oxo-cyclohexylidene)-hydrazide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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
Onchocerca volvulus 0.0556 0.3051 0.3051
Echinococcus multilocularis ring and YY1 binding protein 0.0556 0.3051 0.263
Schistosoma mansoni hypothetical protein 0.1563 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1563 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.1563 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0556 0.3051 0.5
Onchocerca volvulus 0.0556 0.3051 0.3051
Echinococcus granulosus microtubule associated protein 2 0.0833 0.4964 0.4658
Onchocerca volvulus 0.0182 0.0474 0.0474
Chlamydia trachomatis SWIB complex protein 0.1563 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0556 0.3051 0.2706
Leishmania major hypothetical protein, conserved 0.0556 0.3051 0.5
Schistosoma mansoni zinc finger protein 0.0556 0.3051 0.2775
Loa Loa (eye worm) hypothetical protein 0.0556 0.3051 0.2706
Brugia malayi SWIB/MDM2 domain containing protein 0.1563 1 1
Onchocerca volvulus 0.0556 0.3051 0.3051
Echinococcus multilocularis zinc finger protein Ran binding 0.0556 0.3051 0.263
Plasmodium vivax hypothetical protein, conserved 0.1563 1 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.1563 1 0.5
Onchocerca volvulus 0.1563 1 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0556 0.3051 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0556 0.3051 0.2706
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.1563 1 1
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0556 0.3051 0.263
Echinococcus granulosus ring and YY1 binding protein 0.0556 0.3051 0.263
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0556 0.3051 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.0572 0.0103
Schistosoma mansoni fusion 0.0556 0.3051 0.2775
Echinococcus multilocularis SWI:SNF matrix associated 0.1563 1 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.4964 0.4763
Leishmania major hypothetical protein, conserved 0.0556 0.3051 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1563 1 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.1563 1 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0556 0.3051 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0556 0.3051 0.5
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0556 0.3051 0.263
Schistosoma mansoni brg-1 associated factor 0.1563 1 1
Leishmania major hypothetical protein, conserved 0.0556 0.3051 0.5
Schistosoma mansoni TRABID protein (C64 family) 0.0556 0.3051 0.2775
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0556 0.3051 0.263
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0556 0.3051 0.2706
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0556 0.3051 0.5
Brugia malayi brahma associated protein 60 kDa 0.1563 1 1
Loa Loa (eye worm) hypothetical protein 0.0556 0.3051 0.2706
Loa Loa (eye worm) brahma associated protein 0.1563 1 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.0608 0.0141
Echinococcus granulosus Upstream activation factor subunit UAF30 0.1563 1 1
Echinococcus granulosus SWI:SNF matrix associated 0.1563 1 1
Leishmania major hypothetical protein, conserved 0.0556 0.3051 0.5
Loa Loa (eye worm) hypothetical protein 0.0556 0.3051 0.2706
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.1563 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0556 0.3051 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.1563 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0556 0.3051 0.2706
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0556 0.3051 0.3051
Schistosoma mansoni cellular tumor antigen P53 0.0202 0.0608 0.0234
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1131 0.5
Chlamydia trachomatis DNA topoisomerase I 0.1563 1 0.5
Schistosoma mansoni hypothetical protein 0.1563 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0556 0.3051 0.5
Echinococcus multilocularis tumor protein p63 0.138 0.8735 0.8658
Echinococcus granulosus tumor protein p63 0.138 0.8735 0.8658
Schistosoma mansoni RNA binding protein 0.0556 0.3051 0.2775
Onchocerca volvulus 0.0556 0.3051 0.3051
Schistosoma mansoni hypothetical protein 0.0556 0.3051 0.2775
Loa Loa (eye worm) hypothetical protein 0.0556 0.3051 0.2706
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0556 0.3051 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.1563 1 1
Trichomonas vaginalis conserved hypothetical protein 0.1563 1 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.0572 0.0103
Trypanosoma cruzi hypothetical protein, conserved 0.0556 0.3051 0.5
Brugia malayi YY1-associated factor 2 0.0556 0.3051 0.2706
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.4964 0.4658
Echinococcus granulosus Zinc finger RanBP2 type 0.0556 0.3051 0.263
Echinococcus granulosus zinc finger protein Ran binding 0.0556 0.3051 0.263
Onchocerca volvulus 0.0202 0.0608 0.0608
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0556 0.3051 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0556 0.3051 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0556 0.3051 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0556 0.3051 0.2706
Trypanosoma brucei hypothetical protein, conserved 0.0556 0.3051 0.5
Schistosoma mansoni hypothetical protein 0.1563 1 1
Leishmania major hypothetical protein, conserved 0.0556 0.3051 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.1475 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) 8.2753 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) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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 (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) = 19.9526 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) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 47.7548 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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 (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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