Detailed information for compound 448806

Basic information

Technical information
  • TDR Targets ID: 448806
  • Name: N,N-dibenzyl-4-methylaniline
  • MW: 287.398 | Formula: C21H21N
  • H donors: 0 H acceptors: 0 LogP: 5.4 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)N(Cc1ccccc1)Cc1ccccc1
  • InChi: 1S/C21H21N/c1-18-12-14-21(15-13-18)22(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
  • InChiKey: ZNNCXSVPJQOPBZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-dibenzyl-4-methyl-aniline
  • 4-methyl-N,N-bis(phenylmethyl)aniline
  • dibenzyl(p-tolyl)amine
  • bis(benzyl)-(4-methylphenyl)amine
  • 5459-79-0
  • NSC-6246
  • NCI6246
  • NSC6246
  • NCI60_007459
  • NCIStruc1_000314
  • NCIStruc2_000032
  • NCGC00013070

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Probable medium chain fatty-acid-CoA ligase FadD14 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4457 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.4457 0.4318
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4457 1
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.4457 1
Toxoplasma gondii propionate-CoA ligase 0.0007 0.0243 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3347 0.7367
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.4457 1
Echinococcus granulosus dna polymerase kappa 0.0019 0.3347 0.3181
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.2949 0.6421
Mycobacterium ulcerans hypothetical protein 0.0024 0.4457 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.4457 1
Mycobacterium tuberculosis Peptide synthetase MbtE (peptide synthase) 0.0007 0.0243 0.0546
Mycobacterium tuberculosis P-hydroxybenzoyl-AMP ligase FadD22 0.0007 0.0243 0.0546
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.3347 0.7367
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.184 0.5145
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD8 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Loa Loa (eye worm) hypothetical protein 0.0024 0.4457 0.4318
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 1 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0018 0.2949 1
Giardia lamblia DINP protein human, muc B family 0.0019 0.3347 0.5
Echinococcus multilocularis dna polymerase eta 0.0019 0.3347 0.3181
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4457 1
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.3347 0.7367
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 1 1
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0018 0.2949 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.184 0.5145
Trypanosoma brucei unspecified product 0.0013 0.184 0.5145
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 1 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.3347 0.3181
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.3347 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD10 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4457 1
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.3347 0.7367
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.3347 1
Toxoplasma gondii AMP-binding enzyme domain-containing protein 0.0007 0.0243 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Brugia malayi Cytochrome P450 family protein 0.0027 0.5307 0.519
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.4457 1
Mycobacterium tuberculosis Possible fatty-acid-CoA ligase FadD1 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0007 0.0243 0.0546
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.3347 0.3181
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.4457 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4457 0.4318
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0007 0.0243 0.0546
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3347 0.3181
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0007 0.0243 0.0546
Trypanosoma brucei unspecified product 0.0019 0.3347 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.3347 0.3181
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3347 1
Plasmodium falciparum acyl-CoA synthetase 0.0018 0.2949 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.3347 0.7511
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.2949 0.6617
Loa Loa (eye worm) hypothetical protein 0.0024 0.4457 0.4318
Mycobacterium tuberculosis Peptide synthetase MbtF (peptide synthase) 0.0007 0.0243 0.0546
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.2706 0.6071
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4457 0.4318
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.4457 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.184 0.5145
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.3347 0.7511
Leishmania major DNA polymerase kappa, putative 0.0019 0.3347 0.7367
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.4457 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.3347 0.3181
Toxoplasma gondii Acetyl-coenzyme A synthetase 2, putative 0.0007 0.0243 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.3347 0.3181
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.2949 0.2773
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.4457 1
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.3347 1
Schistosoma mansoni DNA polymerase eta 0.0019 0.3347 0.3181
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 1 1
Entamoeba histolytica acyl-coA synthetase, putative 0.0024 0.4457 1
Echinococcus granulosus dna polymerase eta 0.0019 0.3347 0.3181
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 1 1
Leishmania major DNA polymerase eta, putative 0.0019 0.3347 0.7367
Loa Loa (eye worm) cytochrome P450 family protein 0.0027 0.5307 0.519
Entamoeba histolytica acyl-CoA synthetase, putative 0.0024 0.4457 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.3347 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.3347 1
Mycobacterium tuberculosis Fatty-acid-CoA synthetase FadD17 (fatty-acid-CoA synthase) (fatty-acid-CoA ligase) 0.0007 0.0243 0.0546
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.3347 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.4457 0.4318
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Trypanosoma brucei unspecified product 0.0013 0.184 0.5145
Mycobacterium tuberculosis Probable peptide synthetase Nrp (peptide synthase) 0.0007 0.0243 0.0546
Onchocerca volvulus 0.0024 0.4457 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.3347 0.3181
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.3347 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.3347 0.3181
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.3347 0.3181

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-cyp1a2 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-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) = 1.995262315 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
GI50 (functional) -4.77 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) -4.494 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.471 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) -4.315 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) -4.289 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) -4.141 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) -4 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) -4 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 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
GI50 (functional) -4 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
IC50 (functional) = 11 ug ml-1 Growth inhibition of mouse L929 cells after 5 days by MTT assay ChEMBL. 17870540
IC50 (functional) = 11 ug ml-1 Growth inhibition of mouse L929 cells after 5 days by MTT assay ChEMBL. 17870540
Potency (ADMET) = 1.9953 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 17870540

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

1 literature reference was collected for this gene.

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