Detailed information for compound 1319011

Basic information

Technical information
  • TDR Targets ID: 1319011
  • Name: N-[(4-phenylcyclohexylidene)amino]-2-pyrrol-1 -ylbenzamide
  • MW: 357.448 | Formula: C23H23N3O
  • H donors: 1 H acceptors: 1 LogP: 3.99 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1n1cccc1)N/N=C/1\CCC(CC1)c1ccccc1
  • InChi: 1S/C23H23N3O/c27-23(21-10-4-5-11-22(21)26-16-6-7-17-26)25-24-20-14-12-19(13-15-20)18-8-2-1-3-9-18/h1-11,16-17,19H,12-15H2,(H,25,27)/b24-20-
  • InChiKey: GBAFRDZMNBDDJO-GFMRDNFCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(4-phenylcyclohexylidene)amino]-2-pyrrol-1-yl-benzamide
  • N-[(4-phenylcyclohexylidene)amino]-2-(1-pyrrolyl)benzamide
  • MLS000402409
  • SMR000263692
  • T0506-1466
  • ZINC04863603

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans 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
Leishmania mexicana 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
Candida albicans 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein 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
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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium ulcerans 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium ulcerans aldehyde dehydrogenase 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 infantum 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 Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0168 0.6936 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.6657 0.9599
Trichomonas vaginalis sucrase-isomaltase, putative 0.0036 0.0927 0.0795
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0642 0.0926
Brugia malayi prolyl oligopeptidase family protein 0.0041 0.1174 0.135
Schistosoma mansoni alpha-glucosidase 0.0139 0.5632 0.812
Leishmania major alpha glucosidase II subunit, putative 0.0036 0.0927 0.3144
Loa Loa (eye worm) hypothetical protein 0.0049 0.1528 0.1756
Toxoplasma gondii PAN domain-containing protein 0.0123 0.492 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0161 0.6657 0.7652
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5868 0.6744
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.364 0.5248
Echinococcus granulosus neutral alpha glucosidase AB 0.0036 0.0927 0.1336
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0927 0.76
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0143 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.364 0.5248
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2637 0.3802
Schistosoma mansoni hypothetical protein 0.0168 0.6936 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0123 0.489 0.562
Plasmodium vivax SET domain protein, putative 0.003 0.0642 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0041 0.1174 0.1693
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0821 0.0943
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.364 0.5248
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.364 0.5248
Brugia malayi Pre-SET motif family protein 0.003 0.0642 0.0738
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2637 0.3802
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0642 0.1045
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0123 0.489 0.705
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2637 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.364 0.5248
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0927 0.0795
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2637 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.1528 0.1756
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.364 0.4183
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0927 0.0795
Onchocerca volvulus 0.0093 0.3552 0.311
Schistosoma mansoni ap endonuclease 0.0019 0.0143 0.0206
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0592 0.0854
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0927 0.0795
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5868 0.6744
Echinococcus granulosus Dipeptidyl peptidase 9 0.0041 0.1174 0.1693
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.364 0.4183
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0642 0.0926
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0041 0.1174 0.1693
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0036 0.0927 0.1641
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0143 0.0164
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0143 0.0206
Brugia malayi Glycosyl hydrolases family 31 protein 0.0036 0.0927 0.1065
Echinococcus multilocularis geminin 0.0168 0.6936 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.87 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0123 0.489 0.705
Echinococcus multilocularis lysosomal alpha glucosidase 0.0161 0.6657 0.9599
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0927 0.0795
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.1528 0.1756
Loa Loa (eye worm) hypothetical protein 0.003 0.0642 0.0738
Schistosoma mansoni alpha glucosidase 0.0036 0.0927 0.1336
Trichomonas vaginalis alpha-glucosidase, putative 0.0036 0.0927 0.0795
Trichomonas vaginalis set domain proteins, putative 0.0235 1 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0927 0.0795
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0041 0.1174 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0041 0.1174 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0036 0.0927 0.0795
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2637 1
Brugia malayi Pre-SET motif family protein 0.0206 0.87 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0927 1
Schistosoma mansoni alpha-glucosidase 0.0139 0.5632 0.812
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0036 0.0927 0.1065
Echinococcus granulosus geminin 0.0168 0.6936 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0143 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0927 0.76
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0123 0.489 0.705
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0041 0.1174 0.216
Echinococcus granulosus lysosomal alpha glucosidase 0.0161 0.6657 0.9599
Echinococcus multilocularis neutral alpha glucosidase AB 0.0036 0.0927 0.1336
Loa Loa (eye worm) hypothetical protein 0.0034 0.0821 0.0943
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0041 0.1174 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0642 0.0926
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0041 0.1174 1
Schistosoma mansoni hypothetical protein 0.0034 0.0821 0.1183
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0036 0.0927 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0642 0.0926
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0143 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0123 0.489 0.4539
Brugia malayi hypothetical protein 0.0032 0.0731 0.084
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0642 0.0926
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.364 0.5248
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2637 0.3802
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0143 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0143 0.0206
Brugia malayi MH2 domain containing protein 0.0144 0.5868 0.6744
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.364 0.5248
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0036 0.0927 0.0795
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2637 0.5221
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2637 0.3802
Trypanosoma brucei glucosidase, putative 0.0036 0.0927 0.76
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0041 0.1174 0.4136
Loa Loa (eye worm) hypothetical protein 0.0032 0.0731 0.084
Schistosoma mansoni ap endonuclease 0.0019 0.0143 0.0206
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2637 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0642 0.0926
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.1528 0.1756
Brugia malayi Glycosyl hydrolases family 31 protein 0.0161 0.6657 0.7652
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0642 0.0926
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0143 0.0164
Toxoplasma gondii PAN domain-containing protein 0.0123 0.492 1
Brugia malayi prolyl oligopeptidase family protein 0.0123 0.489 0.562
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2637 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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